ID: ALA2401797

Max Phase: Preclinical

Molecular Formula: C16H13NO2S

Molecular Weight: 283.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(-c2nc3cc4c(cc3s2)CCC4)c(O)c1

Standard InChI:  InChI=1S/C16H13NO2S/c18-11-4-5-12(14(19)8-11)16-17-13-6-9-2-1-3-10(9)7-15(13)20-16/h4-8,18-19H,1-3H2

Standard InChI Key:  MOZUFTZQUPYNDW-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: 283.35

Molecular Weight (Monoisotopic): 283.0667

AlogP: 3.86

#Rotatable Bonds: 1

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.20

CX Basic pKa: 2.38

CX LogP: 4.54

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: -0.70

References

1. Park JW, Ha YM, Moon KM, Kim SR, Jeong HO, Park YJ, Lee HJ, Park JY, Song YM, Chun P, Byun Y, Moon HR, Chung HY..  (2013)  De novo tyrosinase inhibitor: 4-(6,7-dihydro-5H-indeno[5,6-d]thiazol-2-yl)benzene-1,3-diol (MHY1556).,  23  (14): [PMID:23743286] [10.1016/j.bmcl.2013.05.029]

Source

Source(1):

• Scientific Literature