2-(3,9-dimethoxy-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: ALA348902

Chembl Id: CHEMBL348902

PubChem CID: 5327860

Max Phase: Preclinical

Molecular Formula: C26H20N4O4

Molecular Weight: 452.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c1c3c(c4c5cc(OC)ccc5n(CCC#N)c4c1n2C)C(=O)NC3=O

Standard InChI:  InChI=1S/C26H20N4O4/c1-29-17-7-5-13(33-2)11-15(17)19-21-22(26(32)28-25(21)31)20-16-12-14(34-3)6-8-18(16)30(10-4-9-27)24(20)23(19)29/h5-8,11-12H,4,10H2,1-3H3,(H,28,31,32)

Standard InChI Key:  KDSNLSHGOJHLPI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA348902

   Indolocarbazole deriv. 3n

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: 452.47

Molecular Weight (Monoisotopic): 452.1485

AlogP: 4.25

#Rotatable Bonds: 4

Polar Surface Area: 98.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.14

CX Basic pKa: ┄

CX LogP: 2.83

CX LogD: 2.76

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.25

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