ID: ALA4529965

Max Phase: Preclinical

Molecular Formula: C27H21N5O5

Molecular Weight: 495.50

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NCCc3nc4c(C(N)=O)cccc4[nH]3)cc1)C2=O

Standard InChI:  InChI=1S/C27H21N5O5/c28-25(34)16-3-2-6-19-22(16)32-21(31-19)11-12-30-27(36)15-9-7-14(8-10-15)13-20-23(33)17-4-1-5-18(26(29)35)24(17)37-20/h1-10,13H,11-12H2,(H2,28,34)(H2,29,35)(H,30,36)(H,31,32)/b20-13-

Standard InChI Key:  MWUSNBQNIIMQRN-MOSHPQCFSA-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: 495.50

Molecular Weight (Monoisotopic): 495.1543

AlogP: 2.35

#Rotatable Bonds: 7

Polar Surface Area: 170.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.64

CX Basic pKa: 4.31

CX LogP: 1.30

CX LogD: 1.30

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -0.78

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