ID: ALA4752984

Max Phase: Preclinical

Molecular Formula: C19H14IN3O4S2

Molecular Weight: 539.38

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nc(/N=C3\NC(=O)/C(=C/c4cc(I)c(O)c(OC)c4)S3)sc2c1

Standard InChI:  InChI=1S/C19H14IN3O4S2/c1-26-10-3-4-12-14(8-10)28-18(21-12)23-19-22-17(25)15(29-19)7-9-5-11(20)16(24)13(6-9)27-2/h3-8,24H,1-2H3,(H,21,22,23,25)/b15-7-

Standard InChI Key:  PJOXEPFFMGMFCN-CHHVJCJISA-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: 539.38

Molecular Weight (Monoisotopic): 538.9470

AlogP: 4.52

#Rotatable Bonds: 4

Polar Surface Area: 93.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.72

CX Basic pKa:

CX LogP: 5.05

CX LogD: 5.03

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -1.48

References

1. Cascioferro S,Parrino B,Carbone D,Schillaci D,Giovannetti E,Cirrincione G,Diana P.  (2020)  Thiazoles, Their Benzofused Systems, and Thiazolidinone Derivatives: Versatile and Promising Tools to Combat Antibiotic Resistance.,  63  (15): [PMID:32208685] [10.1021/acs.jmedchem.9b01245]

Source

Source(1):

• Scientific Literature