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

ID: ALA346038

Chembl Id: CHEMBL346038

PubChem CID: 5327856

Max Phase: Preclinical

Molecular Formula: C26H26N4O2

Molecular Weight: 426.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H26N4O2/c1-28(2)13-15(31)14-30-20-11-7-5-9-17(20)21-18-12-27-26(32)23(18)22-16-8-4-6-10-19(16)29(3)24(22)25(21)30/h4-11,15,31H,12-14H2,1-3H3,(H,27,32)

Standard InChI Key:  VKOHANATKXXKCN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA346038

   23-[3-(Dimethylamino)-2-hydroxypropyl]-3-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-12-one

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: 426.52

Molecular Weight (Monoisotopic): 426.2056

AlogP: 3.61

#Rotatable Bonds: 4

Polar Surface Area: 62.43

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.43

CX Basic pKa: 9.09

CX LogP: 2.87

CX LogD: 1.17

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.03

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