ID: ALA2413403

Max Phase: Preclinical

Molecular Formula: C14H14N4O4S2

Molecular Weight: 366.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1

Standard InChI:  InChI=1S/C14H14N4O4S2/c1-3-13(19)16-14(23)15-10-4-6-11(7-5-10)24(20,21)18-12-8-9(2)22-17-12/h3-8H,1H2,2H3,(H,17,18)(H2,15,16,19,23)

Standard InChI Key:  PLNLRLVILCPUHY-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: 366.42

Molecular Weight (Monoisotopic): 366.0456

AlogP: 1.78

#Rotatable Bonds: 5

Polar Surface Area: 113.33

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.89

CX Basic pKa: 0.38

CX LogP: 2.16

CX LogD: 1.30

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -2.28

References

1. Wakasugi M, Gouda H, Hirose T, Sugawara A, Yamamoto T, Shiomi K, Sunazuka T, Ōmura S, Hirono S..  (2013)  Human acidic mammalian chitinase as a novel target for anti-asthma drug design using in silico screening.,  21  (11): [PMID:23623259] [10.1016/j.bmc.2013.03.047]

Source

Source(1):

• Scientific Literature