ID: ALA4474593

Max Phase: Preclinical

Molecular Formula: C28H23N5O4

Molecular Weight: 493.52

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)cc1)C2=O

Standard InChI:  InChI=1S/C28H23N5O4/c29-26(35)20-5-3-4-19-24(34)23(37-25(19)20)16-17-8-10-18(11-9-17)27(36)32-12-14-33(15-13-32)28-30-21-6-1-2-7-22(21)31-28/h1-11,16H,12-15H2,(H2,29,35)(H,30,31)/b23-16-

Standard InChI Key:  UVYVRAATXCFMQQ-KQWNVCNZSA-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: 493.52

Molecular Weight (Monoisotopic): 493.1750

AlogP: 3.24

#Rotatable Bonds: 4

Polar Surface Area: 121.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa: 6.13

CX LogP: 3.06

CX LogD: 3.04

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -1.15

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