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

ID: ALA346467

Chembl Id: CHEMBL346467

PubChem CID: 5327849

Max Phase: Preclinical

Molecular Formula: C26H22N4O3

Molecular Weight: 438.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c1c3c(c4c5cc(OC)ccc5n(CCC#N)c4c1n2C)CNC3=O

Standard InChI:  InChI=1S/C26H22N4O3/c1-29-19-7-5-14(32-2)11-16(19)22-23-18(13-28-26(23)31)21-17-12-15(33-3)6-8-20(17)30(10-4-9-27)25(21)24(22)29/h5-8,11-12H,4,10,13H2,1-3H3,(H,28,31)

Standard InChI Key:  FZZDUVAXHUWJEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA346467

   Indolocarbazole deriv. 3b

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: 438.49

Molecular Weight (Monoisotopic): 438.1692

AlogP: 4.61

#Rotatable Bonds: 4

Polar Surface Area: 81.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.54

CX Basic pKa: ┄

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.05

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