12-(3-dimethylaminopropyl)-3,9-dimethoxy-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one

ID: ALA157967

Chembl Id: CHEMBL157967

PubChem CID: 5327852

Max Phase: Preclinical

Molecular Formula: C27H28N4O3

Molecular Weight: 456.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c3c(c4c(c5c6cc(OC)ccc6n(CCCN(C)C)c35)CNC4=O)c2c1

Standard InChI:  InChI=1S/C27H28N4O3/c1-30(2)10-5-11-31-21-9-7-16(34-4)13-18(21)22-19-14-28-27(32)24(19)23-17-12-15(33-3)6-8-20(17)29-25(23)26(22)31/h6-9,12-13,29H,5,10-11,14H2,1-4H3,(H,28,32)

Standard InChI Key:  TZAHMEHTLQVSPK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA157967

   Indolocarbazole deriv. 3e

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: 456.55

Molecular Weight (Monoisotopic): 456.2161

AlogP: 4.64

#Rotatable Bonds: 6

Polar Surface Area: 71.52

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.41

CX Basic pKa: 9.66

CX LogP: 3.02

CX LogD: 0.78

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.07

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