8-Phenyl-7H-benzo[c]carbazol-2-ol

ID: ALA71233

Chembl Id: CHEMBL71233

PubChem CID: 5330877

Max Phase: Preclinical

Molecular Formula: C22H15NO

Molecular Weight: 309.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc2ccc3[nH]c4c(-c5ccccc5)cccc4c3c2c1

Standard InChI:  InChI=1S/C22H15NO/c24-16-11-9-15-10-12-20-21(19(15)13-16)18-8-4-7-17(22(18)23-20)14-5-2-1-3-6-14/h1-13,23-24H

Standard InChI Key:  HSIDWRRUWKYLPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA71233

   Carbazole deriv. 1

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: 309.37

Molecular Weight (Monoisotopic): 309.1154

AlogP: 5.85

#Rotatable Bonds: 1

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.51

CX Basic pKa: ┄

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 5

Heavy Atoms: 24

QED Weighted: 0.40

Np Likeness Score: 0.57

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]

2. Baltus CB, Jorda R, Marot C, Berka K, Bazgier V, Kryštof V, Prié G, Viaud-Massuard MC..  (2016)  Synthesis, biological evaluation and molecular modeling of a novel series of 7-azaindole based tri-heterocyclic compounds as potent CDK2/Cyclin E inhibitors.,  108  [PMID:26741853] [10.1016/j.ejmech.2015.12.023]

Source

Source(1):

• Scientific Literature