12-(3-aminopropyl)-13-methyl-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one

ID: ALA155929

Chembl Id: CHEMBL155929

PubChem CID: 5327855

Max Phase: Preclinical

Molecular Formula: C24H22N4O

Molecular Weight: 382.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCCN)c4c21)CNC3=O

Standard InChI:  InChI=1S/C24H22N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,11-13,25H2,1H3,(H,26,29)

Standard InChI Key:  YDMFMASUROFRIE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA155929

   Indolocarbazole deriv. 3h

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: 382.47

Molecular Weight (Monoisotopic): 382.1794

AlogP: 4.03

#Rotatable Bonds: 3

Polar Surface Area: 64.98

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.51

CX Basic pKa: 10.31

CX LogP: 2.74

CX LogD: 0.08

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.49

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