ID: ALA4293225

Max Phase: Preclinical

Molecular Formula: C20H20N4O5S

Molecular Weight: 428.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)n(CC(=O)c2ccncc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21

Standard InChI:  InChI=1S/C20H20N4O5S/c1-20(7-8-20)22-30(28,29)14-3-4-16-15(11-14)18(26)24(19(27)23(16)2)12-17(25)13-5-9-21-10-6-13/h3-6,9-11,22H,7-8,12H2,1-2H3

Standard InChI Key:  IMASPFRSKGCTIB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 428.47

Molecular Weight (Monoisotopic): 428.1154

AlogP: 0.81

#Rotatable Bonds: 6

Polar Surface Area: 120.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.89

CX Basic pKa: 2.93

CX LogP: 0.43

CX LogD: 0.42

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.31

References

1. Waszkowycz B, Smith KM, McGonagle AE, Jordan AM, Acton B, Fairweather EE, Griffiths LA, Hamilton NM, Hamilton NS, Hitchin JR, Hutton CP, James DI, Jones CD, Jones S, Mould DP, Small HF, Stowell AIJ, Tucker JA, Waddell ID, Ogilvie DJ..  (2018)  Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.,  61  (23): [PMID:30403352] [10.1021/acs.jmedchem.8b01407]

Source

Source(1):

• Scientific Literature