8-chloro-2-(4-(4-(4-fluorophenyl)-5,6-dihydropyridin-1(2H)-yl)butyl)quinazolin-4(3H)-one

ID: ALA1767068

Chembl Id: CHEMBL1767068

PubChem CID: 136000589

Max Phase: Preclinical

Molecular Formula: C23H23ClFN3O

Molecular Weight: 411.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(CCCCN2CC=C(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12

Standard InChI:  InChI=1S/C23H23ClFN3O/c24-20-5-3-4-19-22(20)26-21(27-23(19)29)6-1-2-13-28-14-11-17(12-15-28)16-7-9-18(25)10-8-16/h3-5,7-11H,1-2,6,12-15H2,(H,26,27,29)

Standard InChI Key:  IBIQKJHXTSLLBQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1767068

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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: 411.91

Molecular Weight (Monoisotopic): 411.1514

AlogP: 4.83

#Rotatable Bonds: 6

Polar Surface Area: 48.99

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.88

CX Basic pKa: 8.82

CX LogP: 4.26

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -1.35

References

1. Sunderland PT, Woon EC, Dhami A, Bergin AB, Mahon MF, Wood PJ, Jones LA, Tully SR, Lloyd MD, Thompson AS, Javaid H, Martin NM, Threadgill MD..  (2011)  5-Benzamidoisoquinolin-1-ones and 5-(ω-carboxyalkyl)isoquinolin-1-ones as isoform-selective inhibitors of poly(ADP-ribose) polymerase 2 (PARP-2).,  54  (7): [PMID:21417348] [10.1021/jm1010918]

Source

Source(1):

• Scientific Literature