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

ID: ALA157528

Chembl Id: CHEMBL157528

PubChem CID: 5327853

Max Phase: Preclinical

Molecular Formula: C25H24N4O3

Molecular Weight: 428.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCn1c2ccc(O)cc2c2c3c(c4c5cc(O)ccc5[nH]c4c21)C(=O)NC3

Standard InChI:  InChI=1S/C25H24N4O3/c1-28(2)8-3-9-29-19-7-5-14(31)11-16(19)20-17-12-26-25(32)22(17)21-15-10-13(30)4-6-18(15)27-23(21)24(20)29/h4-7,10-11,27,30-31H,3,8-9,12H2,1-2H3,(H,26,32)

Standard InChI Key:  DHQLGAWFRCPBAU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA157528

   Indolocarbazole deriv. 3f

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: 428.49

Molecular Weight (Monoisotopic): 428.1848

AlogP: 4.04

#Rotatable Bonds: 4

Polar Surface Area: 93.52

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.92

CX Basic pKa: 9.94

CX LogP: 1.71

CX LogD: 0.55

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: 0.18

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