ID: ALA4575227

Max Phase: Preclinical

Molecular Formula: C25H21N5O4

Molecular Weight: 455.47

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(nnc4C4CC4)C3)cc1)C2=O

Standard InChI:  InChI=1S/C25H21N5O4/c26-23(32)18-3-1-2-17-21(31)19(34-22(17)18)12-14-4-6-16(7-5-14)25(33)29-10-11-30-20(13-29)27-28-24(30)15-8-9-15/h1-7,12,15H,8-11,13H2,(H2,26,32)/b19-12-

Standard InChI Key:  JJCAYWVTBMMQMQ-UNOMPAQXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 455.47

Molecular Weight (Monoisotopic): 455.1594

AlogP: 2.53

#Rotatable Bonds: 4

Polar Surface Area: 120.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.98

CX Basic pKa: 2.32

CX LogP: 1.02

CX LogD: 1.02

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -1.17

References

1. Velagapudi UK, Langelier MF, Delgado-Martin C, Diolaiti ME, Bakker S, Ashworth A, Patel BA, Shao X, Pascal JM, Talele TT..  (2019)  Design and Synthesis of Poly(ADP-ribose) Polymerase Inhibitors: Impact of Adenosine Pocket-Binding Motif Appendage to the 3-Oxo-2,3-dihydrobenzofuran-7-carboxamide on Potency and Selectivity.,  62  (11): [PMID:31042381] [10.1021/acs.jmedchem.8b01709]

Source

Source(1):

• Scientific Literature