2-(3,9-dihydroxy-13-methyl-5-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12-yl)ethyl cyanide

ID: ALA348563

Chembl Id: CHEMBL348563

PubChem CID: 5327850

Max Phase: Preclinical

Molecular Formula: C24H18N4O3

Molecular Weight: 410.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c2ccc(O)cc2c2c3c(c4c5cc(O)ccc5n(CCC#N)c4c21)CNC3=O

Standard InChI:  InChI=1S/C24H18N4O3/c1-27-17-5-3-12(29)9-14(17)20-21-16(11-26-24(21)31)19-15-10-13(30)4-6-18(15)28(8-2-7-25)23(19)22(20)27/h3-6,9-10,29-30H,2,8,11H2,1H3,(H,26,31)

Standard InChI Key:  DQIAGGKYNXANEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA348563

   Indolocarbazole deriv. 3c

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: 410.43

Molecular Weight (Monoisotopic): 410.1379

AlogP: 4.01

#Rotatable Bonds: 2

Polar Surface Area: 103.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.01

CX Basic pKa: ┄

CX LogP: 2.65

CX LogD: 2.64

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: 0.21

References

1. Kleinschroth J, Hartenstein J, Rudolph C, Schachtele C.  (1995)  Novel indolocarbazole protein kinase c inhibitors with improved biochemical and physicochemical properties,  5  (1): [10.1016/0960-894X(94)00458-R]

Source

Source(1):

• Scientific Literature