ID: ALA5185576

Max Phase: Preclinical

Molecular Formula: C17H18N4OS

Molecular Weight: 326.43

Representations

Canonical SMILES:  O=c1[nH]c(=S)n(Cc2ccccc2CN2CCC2)c2cc[nH]c12

Standard InChI:  InChI=1S/C17H18N4OS/c22-16-15-14(6-7-18-15)21(17(23)19-16)11-13-5-2-1-4-12(13)10-20-8-3-9-20/h1-2,4-7,18H,3,8-11H2,(H,19,22,23)

Standard InChI Key:  PTRHSKPBSBCCJO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 326.43

Molecular Weight (Monoisotopic): 326.1201

AlogP: 2.64

#Rotatable Bonds: 4

Polar Surface Area: 56.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.39

CX Basic pKa: 8.28

CX LogP: 2.06

CX LogD: 1.12

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.33

References

1. Inghardt T, Antonsson T, Ericsson C, Hovdal D, Johannesson P, Johansson C, Jurva U, Kajanus J, Kull B, Michaëlsson E, Pettersen A, Sjögren T, Sörensen H, Westerlund K, Lindstedt EL..  (2022)  Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction.,  65  (17.0): [PMID:36005476] [10.1021/acs.jmedchem.1c02141]

Source

Source(1):

• Scientific Literature