10-(4-morpholino-4-oxobutanoyl)-4,5,6,7-tetrahydro-1H-cyclopenta[a]pyrrolo[3,4-c]carbazole-1,3(2H)-dione

ID: ALA1935267

Chembl Id: CHEMBL1935267

PubChem CID: 57392281

Max Phase: Preclinical

Molecular Formula: C25H23N3O5

Molecular Weight: 445.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCC(=O)N1CCOCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4

Standard InChI:  InChI=1S/C25H23N3O5/c29-18(6-7-19(30)28-8-10-33-11-9-28)13-4-5-17-16(12-13)20-22-21(24(31)27-25(22)32)14-2-1-3-15(14)23(20)26-17/h4-5,12,26H,1-3,6-11H2,(H,27,31,32)

Standard InChI Key:  WRWZLXQWAVZNQR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1935267

   15-(4-Morpholin-4-yl-4-oxobutanoyl)-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione

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: 445.48

Molecular Weight (Monoisotopic): 445.1638

AlogP: 2.52

#Rotatable Bonds: 4

Polar Surface Area: 108.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.21

CX Basic pKa: ┄

CX LogP: 1.62

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -0.38

References

1. Dunn D, Husten J, Ator MA, Chatterjee S..  (2012)  Novel poly(ADP-ribose) polymerase-1 inhibitors.,  22  (1): [PMID:22153339] [10.1016/j.bmcl.2011.11.032]

Source

Source(1):

• Scientific Literature