8-(4-Hydroxy-phenyl)-7H-benzo[c]carbazol-2-ol

ID: ALA70713

Chembl Id: CHEMBL70713

PubChem CID: 5330891

Max Phase: Preclinical

Molecular Formula: C22H15NO2

Molecular Weight: 325.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(-c2cccc3c2[nH]c2ccc4ccc(O)cc4c23)cc1

Standard InChI:  InChI=1S/C22H15NO2/c24-15-8-4-13(5-9-15)17-2-1-3-18-21-19-12-16(25)10-6-14(19)7-11-20(21)23-22(17)18/h1-12,23-25H

Standard InChI Key:  NJXCPEFNCOTBNA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA70713

   Carbazole deriv. 23

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: 325.37

Molecular Weight (Monoisotopic): 325.1103

AlogP: 5.55

#Rotatable Bonds: 1

Polar Surface Area: 56.25

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.32

CX Basic pKa: ┄

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.38

Np Likeness Score: 0.64

References

1. Carini DJ, Kaltenbach RF, Liu J, Benfield PA, Boylan J, Boisclair M, Brizuela L, Burton CR, Cox S, Grafstrom R, Harrison BA, Harrison K, Akamike E, Markwalder JA, Nakano Y, Seitz SP, Sharp DM, Trainor GL, Sielecki TM..  (2001)  Identification of selective inhibitors of cyclin dependent kinase 4.,  11  (16): [PMID:11514172] [10.1016/s0960-894x(01)00416-4]

Source

Source(1):

• Scientific Literature