ID: ALA222709

Max Phase: Preclinical

Molecular Formula: C19H16N2O5S

Molecular Weight: 384.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cccc(O)c1)c1cccc(S(=O)(=O)Nc2cccc(O)c2)c1

Standard InChI:  InChI=1S/C19H16N2O5S/c22-16-7-2-5-14(11-16)20-19(24)13-4-1-9-18(10-13)27(25,26)21-15-6-3-8-17(23)12-15/h1-12,21-23H,(H,20,24)

Standard InChI Key:  DAOCXHQUKAUQNJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 384.41

Molecular Weight (Monoisotopic): 384.0780

AlogP: 3.15

#Rotatable Bonds: 5

Polar Surface Area: 115.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.55

CX Basic pKa:

CX LogP: 2.95

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.39

References

1. Desai PV, Patny A, Sabnis Y, Tekwani B, Gut J, Rosenthal P, Srivastava A, Avery M..  (2004)  Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database.,  47  (26): [PMID:15588096] [10.1021/jm0493717]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays