8-(3-Amino-phenyl)-7H-benzo[c]carbazol-2-ol

ID: ALA67655

Chembl Id: CHEMBL67655

PubChem CID: 5330890

Max Phase: Preclinical

Molecular Formula: C22H16N2O

Molecular Weight: 324.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cccc(-c2cccc3c2[nH]c2ccc4ccc(O)cc4c23)c1

Standard InChI:  InChI=1S/C22H16N2O/c23-15-4-1-3-14(11-15)17-5-2-6-18-21-19-12-16(25)9-7-13(19)8-10-20(21)24-22(17)18/h1-12,24-25H,23H2

Standard InChI Key:  HUTFUJBMULIPDT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA67655

   Carbazole deriv. 22

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: 324.38

Molecular Weight (Monoisotopic): 324.1263

AlogP: 5.43

#Rotatable Bonds: 1

Polar Surface Area: 62.04

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.51

CX Basic pKa: 4.18

CX LogP: 4.60

CX LogD: 4.59

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: 0.53

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