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

ID: ALA1935276

Chembl Id: CHEMBL1935276

PubChem CID: 136042254

Max Phase: Preclinical

Molecular Formula: C21H16N4O3

Molecular Weight: 372.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCC(c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)=NN1

Standard InChI:  InChI=1S/C21H16N4O3/c26-15-7-6-13(24-25-15)9-4-5-14-12(8-9)16-18-17(20(27)23-21(18)28)10-2-1-3-11(10)19(16)22-14/h4-5,8,22H,1-3,6-7H2,(H,25,26)(H,23,27,28)

Standard InChI Key:  SQQOJVCBSPUCHM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1935276

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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: 372.38

Molecular Weight (Monoisotopic): 372.1222

AlogP: 2.31

#Rotatable Bonds: 1

Polar Surface Area: 103.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.25

CX Basic pKa: 1.38

CX LogP: 1.85

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -0.02

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