ID: ALA4793717

Max Phase: Preclinical

Molecular Formula: C20H25Cl2N5O2S

Molecular Weight: 470.43

Molecule Type: Unknown

Representations

Canonical SMILES:  O=S(=O)(NCc1[nH]nnc1CNC12CC3CC(CC(C3)C1)C2)c1cc(Cl)ccc1Cl

Standard InChI:  InChI=1S/C20H25Cl2N5O2S/c21-15-1-2-16(22)19(6-15)30(28,29)24-11-18-17(25-27-26-18)10-23-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14,23-24H,3-5,7-11H2,(H,25,26,27)

Standard InChI Key:  OFVIUHIFPZJHNX-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: 470.43

Molecular Weight (Monoisotopic): 469.1106

AlogP: 3.65

#Rotatable Bonds: 7

Polar Surface Area: 99.77

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.54

CX Basic pKa: 8.59

CX LogP: 2.52

CX LogD: 2.33

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.53

References

1. Muhammad Z,Skagseth S,Boomgaren M,Akhter S,Fröhlich C,Ismael A,Christopeit T,Bayer A,Leiros HS.  (2020)  Structural studies of triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-β-lactamases.,  28  (15): [PMID:32631568] [10.1016/j.bmc.2020.115598]

Source

Source(1):

• Scientific Literature