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

ID: ALA348177

Chembl Id: CHEMBL348177

PubChem CID: 5327858

Max Phase: Preclinical

Molecular Formula: C24H16N4O2

Molecular Weight: 392.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)C(=O)NC3=O

Standard InChI:  InChI=1S/C24H16N4O2/c1-27-15-9-4-2-7-13(15)17-19-20(24(30)26-23(19)29)18-14-8-3-5-10-16(14)28(12-6-11-25)22(18)21(17)27/h2-5,7-10H,6,12H2,1H3,(H,26,29,30)

Standard InChI Key:  KFLRQWPBYVKYGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA348177

   Indolocarbazole deriv. 3k

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: 392.42

Molecular Weight (Monoisotopic): 392.1273

AlogP: 4.24

#Rotatable Bonds: 2

Polar Surface Area: 79.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.03

CX Basic pKa: ┄

CX LogP: 3.15

CX LogD: 3.06

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -0.29

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