ID: ALA5279799

Max Phase: Preclinical

Molecular Formula: C26H26N4O6S2

Molecular Weight: 554.65

Representations

Canonical SMILES:  CCOc1c(SSc2cnn(-c3cccc(OC)c3)c(=O)c2OCC)cnn(-c2cccc(OC)c2)c1=O

Standard InChI:  InChI=1S/C26H26N4O6S2/c1-5-35-23-21(15-27-29(25(23)31)17-9-7-11-19(13-17)33-3)37-38-22-16-28-30(26(32)24(22)36-6-2)18-10-8-12-20(14-18)34-4/h7-16H,5-6H2,1-4H3

Standard InChI Key:  UFXBGJYMDKTWHF-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: 554.65

Molecular Weight (Monoisotopic): 554.1294

AlogP: 4.39

#Rotatable Bonds: 11

Polar Surface Area: 106.70

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.78

References

1. Sapra R, Rajora AK, Kumar P, Maurya GP, Pant N, Haridas V..  (2021)  Chemical Biology of Sortase A Inhibition: A Gateway to Anti-infective Therapeutic Agents.,  64  (18.0): [PMID:34516107] [10.1021/acs.jmedchem.1c00386]

Source

Source(1):

• Scientific Literature