ID: ALA4873879

Max Phase: Preclinical

Molecular Formula: C27H21F2N7O7S2

Molecular Weight: 657.64

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4[nH]nnc4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F

Standard InChI:  InChI=1S/C27H21F2N7O7S2/c28-16-5-4-14(10-20(16)43-24-23(26(39)40)32-35-33-24)22-15(7-13-3-6-21(17(29)8-13)45(30,41)42)19(9-12-1-2-12)36(34-22)27-31-18(11-44-27)25(37)38/h3-6,8,10-12H,1-2,7,9H2,(H,37,38)(H,39,40)(H2,30,41,42)(H,32,33,35)

Standard InChI Key:  DBJCYAKNWIURTJ-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: 657.64

Molecular Weight (Monoisotopic): 657.0912

AlogP: 3.77

#Rotatable Bonds: 11

Polar Surface Area: 216.27

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.97

CX Basic pKa: 4.18

CX LogP: 4.87

CX LogD: -0.43

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -1.36

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