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

ID: ALA294684

Chembl Id: CHEMBL294684

PubChem CID: 14459609

Max Phase: Preclinical

Molecular Formula: C26H25N3O

Molecular Weight: 395.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H25N3O/c1-3-13-28-19-11-7-5-9-16(19)21-18-15-27-26(30)23(18)22-17-10-6-8-12-20(17)29(14-4-2)25(22)24(21)28/h5-12H,3-4,13-15H2,1-2H3,(H,27,30)

Standard InChI Key:  XQSTXQJVZPCIOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA294684

   3,23-Dipropyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-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: 395.51

Molecular Weight (Monoisotopic): 395.1998

AlogP: 5.97

#Rotatable Bonds: 4

Polar Surface Area: 38.96

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.53

CX Basic pKa: ┄

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: 0.05

References

1. Kleinschroth J, Hartenstein J, Rudolph C, Schachtele C.  (1993)  Non-glycosidic/non-aminoalkyl-substituted indolocarbazoles as inhibitors of protein kinase C,  3  (10): [10.1016/S0960-894X(01)80995-1]

Source

Source(1):

• Scientific Literature