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Chemical substance record

CAN-508

140651-18-9C9H10N6O218.22 g/mol
Organic/Inorganic Small MoleculeChEBI source record

A member of the class of pyrazoles that is 1H-pyrazole substituted by amino, (4-hydroxyphenyl)diazenyl, and amino groups at positions 3, 4 and 5, respectively. It is a CDK9 inhibitor (IC50 = 0.35 μM) with 38-fold selectivity for CDK9/cyclin T over other CDK/cyclin complexes. — ChEBI

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Identity & molecular properties

Source-linked values
CAS number140651-18-9ChEBI ↗
Molecular formulaC9H10N6OChEBI ↗
Molar mass218.22 g/molChEBI ↗
Monoisotopic mass218.09161 DaChEBI ↗
Formal charge0ChEBI ↗
ChEBI identifierCHEBI:42356ChEBI ↗

Cross-source molecular data

PubChem
Molar mass218.22 g/molPubChem ↗
Exact mass218.09160896 DaPubChem ↗
Computed XLogP0.9PubChem ↗
Topological polar surface area (Ų)126PubChem ↗
H-bond donors4PubChem ↗
H-bond acceptors6PubChem ↗
Rotatable bonds2PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

Copy any identifier
CAN-508
4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol
AYZRKFOEZQBUEA-UHFFFAOYSA-N
Nc1nnc(N)c1N=Nc1ccc(O)cc1
InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)

Names & synonyms

4-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenol

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology
pyrazolesChEBI parent class · 26410 ↗phenolsChEBI parent class · 33853 ↗aromatic amineChEBI parent class · 33860 ↗monoazo compoundChEBI parent class · 48959 ↗
phenolsorganic heterocyclic compoundorganic molecular entity

Roles recorded in ChEBI

antineoplastic agentangiogenesis inhibitorapoptosis inducerEC 2.7.11.22 (cyclin-dependent kinase) inhibitor

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass
Equivalent amount
0.00458253 mol

Uses 218.22 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions
C
Carbon · 9 atoms
49.54%
N
Nitrogen · 6 atoms
38.51%
O
Oxygen · 1 atom
7.33%
H
Hydrogen · 10 atoms
4.62%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations
4-arylazo-3,5-diamino-1H-pyrazole CDK inhibitors: SAR study, crystal structure in complex with CDK2, selectivity, and cellular effects. ↗Journal of medicinal chemistry · 2006 Nov 2 · PMID 17064068
Cyclin-dependent kinase 9: a key transcriptional regulator and potential drug target in oncology, virology and cardiology. ↗Trends in pharmacological sciences · 2008 Jun · PMID 18423896
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Sources & record history

Checked 27 Sep 2026
EMBL-EBI ChEBI · CHEBI:42356

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

NCBI PubChem · CID 135398514 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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