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

ID: ALA157892

Chembl Id: CHEMBL157892

PubChem CID: 5327854

Max Phase: Preclinical

Molecular Formula: C26H26N4O

Molecular Weight: 410.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3

Standard InChI:  InChI=1S/C26H26N4O/c1-28(2)13-8-14-30-20-12-7-5-10-17(20)21-18-15-27-26(31)23(18)22-16-9-4-6-11-19(16)29(3)24(22)25(21)30/h4-7,9-12H,8,13-15H2,1-3H3,(H,27,31)

Standard InChI Key:  HACWJRNIFJVYCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA157892

   Indolocarbazole deriv. 3g

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: 410.52

Molecular Weight (Monoisotopic): 410.2107

AlogP: 4.63

#Rotatable Bonds: 4

Polar Surface Area: 42.20

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.49

CX Basic pKa: 9.66

CX LogP: 3.56

CX LogD: 1.32

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.09

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