RIVICICLIB

ID: ALA3545283

Chembl Id: CHEMBL3545283

Cas Number: 920113-02-6

PubChem CID: 9952923

Max Phase: Phase

Molecular Formula: C21H20ClNO5

Molecular Weight: 401.85

Molecule Type: Small molecule

Names and Identifiers

Synonyms: P 276-00 free base | P-276-00 free base | P276-00 | Riviciclib (P276-00)|SCHEMBL665748|CHEMBL3545283|HMS3674I05|920113-02-6|BCP17903|NCGC00389231-01|P276-00; P-276-00; P 276-00; P-27600; P 27600; P 27600

Canonical SMILES:  CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO

Standard InChI:  InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3

Standard InChI Key:  QLUYMIVVAYRECT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3545283

   RIVICICLIB

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 401.85

Molecular Weight (Monoisotopic): 401.1030

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 94.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.60

CX Basic pKa: 7.42

CX LogP: 2.40

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: 1.07

References

1. Unpublished dataset, 

2. Huang Z, Wang T, Wang C, Fan Y..  (2022)  CDK9 inhibitors in cancer research.,  13  (6.0): [PMID:35814933] [10.1039/d2md00040g]

Source

Source(2):

• Scientific Literature
• Clinical Candidates