ID: ALA4857427

Max Phase: Preclinical

Molecular Formula: C9H6ClN3O2S

Molecular Weight: 255.69

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)c1[nH]nnc1Sc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C9H6ClN3O2S/c10-5-1-3-6(4-2-5)16-8-7(9(14)15)11-13-12-8/h1-4H,(H,14,15)(H,11,12,13)

Standard InChI Key:  VNWOQPDTXJOYDK-UHFFFAOYSA-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: 255.69

Molecular Weight (Monoisotopic): 254.9869

AlogP: 2.31

#Rotatable Bonds: 3

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.30

CX Basic pKa:

CX LogP: 2.86

CX LogD: -0.46

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.88

Np Likeness Score: -1.63

References

1. Ding J, Gumpena R, Boily MO, Caron A, Chong O, Cox JH, Dumais V, Gaudreault S, Graff AH, King A, Knight J, Oballa R, Surendradoss J, Tang T, Wu J, Lowther WT, Powell DA..  (2021)  Dual Glycolate Oxidase/Lactate Dehydrogenase A Inhibitors for Primary Hyperoxaluria.,  12  (7.0): [PMID:34267881] [10.1021/acsmedchemlett.1c00196]

Source

Source(1):

• Scientific Literature