ID: ALA4782956

Max Phase: Preclinical

Molecular Formula: C29H26IN5O2S

Molecular Weight: 635.53

Molecule Type: Unknown

Representations

Canonical SMILES:  O=S(=O)(NCc1[nH]nnc1CNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(I)cc1

Standard InChI:  InChI=1S/C29H26IN5O2S/c30-25-16-18-26(19-17-25)38(36,37)32-21-28-27(33-35-34-28)20-31-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,31-32H,20-21H2,(H,33,34,35)

Standard InChI Key:  VURPUMYKCYKXSQ-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: 635.53

Molecular Weight (Monoisotopic): 635.0852

AlogP: 4.97

#Rotatable Bonds: 10

Polar Surface Area: 99.77

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.08

CX Basic pKa: 5.59

CX LogP: 6.10

CX LogD: 6.01

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -1.06

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