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

ID: ALA59385

Chembl Id: CHEMBL59385

PubChem CID: 44301948

Max Phase: Preclinical

Molecular Formula: C24H20N6O

Molecular Weight: 408.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCCN=[N+]=[N-])c4c21)CNC3=O

Standard InChI:  InChI=1S/C24H20N6O/c1-29-17-9-4-2-7-14(17)20-21-16(13-26-24(21)31)19-15-8-3-5-10-18(15)30(23(19)22(20)29)12-6-11-27-28-25/h2-5,7-10H,6,11-13H2,1H3,(H,26,31)

Standard InChI Key:  GJPZPZPQXAXBDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA59385

   23-(3-Azidopropyl)-3-methyl-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: 408.47

Molecular Weight (Monoisotopic): 408.1699

AlogP: 5.38

#Rotatable Bonds: 4

Polar Surface Area: 87.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.49

CX Basic pKa: ┄

CX LogP: 3.67

CX LogD: 3.56

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.18

Np Likeness Score: 0.19

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