ID: ALA4879249

Max Phase: Preclinical

Molecular Formula: C17H15N5O3S

Molecular Weight: 369.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CCS(=O)(=O)Nc1ccc(-n2ncc(-c3ccc(C#N)cc3)c2O)nc1

Standard InChI:  InChI=1S/C17H15N5O3S/c1-2-26(24,25)21-14-7-8-16(19-10-14)22-17(23)15(11-20-22)13-5-3-12(9-18)4-6-13/h3-8,10-11,21,23H,2H2,1H3

Standard InChI Key:  SSROFKXFIOXOLV-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: 369.41

Molecular Weight (Monoisotopic): 369.0896

AlogP: 2.27

#Rotatable Bonds: 5

Polar Surface Area: 120.90

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.85

CX Basic pKa: 1.15

CX LogP: 1.61

CX LogD: -0.01

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -2.25

References

1. Sabnis RW..  (2021)  Novel Compounds as PHD Inhibitors for Treating Heart, Lung, Liver, and Kidney Diseases.,  12  (12.0): [PMID:34917238] [10.1021/acsmedchemlett.1c00570]

Source

Source(1):

• Scientific Literature