12-(3-dimethylamino-2-hydroxypropyl)-13-methyl-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione

ID: ALA156172

Chembl Id: CHEMBL156172

PubChem CID: 5327862

Max Phase: Preclinical

Molecular Formula: C26H24N4O3

Molecular Weight: 440.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CC(O)Cn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3=O

Standard InChI:  InChI=1S/C26H24N4O3/c1-28(2)12-14(31)13-30-18-11-7-5-9-16(18)20-22-21(25(32)27-26(22)33)19-15-8-4-6-10-17(15)29(3)23(19)24(20)30/h4-11,14,31H,12-13H2,1-3H3,(H,27,32,33)

Standard InChI Key:  QSOFUTFSQFZCHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA156172

   Indolocarbazole deriv. 3p

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: 440.50

Molecular Weight (Monoisotopic): 440.1848

AlogP: 3.25

#Rotatable Bonds: 4

Polar Surface Area: 79.50

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.00

CX Basic pKa: 9.13

CX LogP: 1.47

CX LogD: 1.00

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -0.23

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