ID: ALA5082642

Max Phase: Preclinical

Molecular Formula: C10H14N2OS

Molecular Weight: 210.30

Molecule Type: Unknown

Representations

Canonical SMILES:  NCc1cccc(NC(=O)CCS)c1

Standard InChI:  InChI=1S/C10H14N2OS/c11-7-8-2-1-3-9(6-8)12-10(13)4-5-14/h1-3,6,14H,4-5,7,11H2,(H,12,13)

Standard InChI Key:  DLLPVQRQXNHQIA-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: 210.30

Molecular Weight (Monoisotopic): 210.0827

AlogP: 1.40

#Rotatable Bonds: 4

Polar Surface Area: 55.12

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.15

CX Basic pKa: 8.88

CX LogP: 0.78

CX LogD: -0.48

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.66

Np Likeness Score: -1.31

References

1. Kaya C, Konstantinović J, Kany AM, Andreas A, Kramer JS, Brunst S, Weizel L, Rotter MJ, Frank D, Yahiaoui S, Müller R, Hartmann RW, Haupenthal J, Proschak E, Wichelhaus TA, Hirsch AKH..  (2022)  N-Aryl Mercaptopropionamides as Broad-Spectrum Inhibitors of Metallo-β-Lactamases.,  65  (5.0): [PMID:35188771] [10.1021/acs.jmedchem.1c01755]

Source

Source(1):

• Scientific Literature