ID: ALA3343302

Max Phase: Preclinical

Molecular Formula: C14H11ClN2O2S

Molecular Weight: 306.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccccc1OCc1cc(-c2ccc(Cl)s2)on1

Standard InChI:  InChI=1S/C14H11ClN2O2S/c15-14-6-5-13(20-14)12-7-9(17-19-12)8-18-11-4-2-1-3-10(11)16/h1-7H,8,16H2

Standard InChI Key:  HKWVWKUNUXQZFW-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: 306.77

Molecular Weight (Monoisotopic): 306.0230

AlogP: 4.22

#Rotatable Bonds: 4

Polar Surface Area: 61.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.02

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.98

References

1. Belviso BD, Caliandro R, de Candia M, Zaetta G, Lopopolo G, Incampo F, Colucci M, Altomare CD..  (2014)  How a β-D-glucoside side chain enhances binding affinity to thrombin of inhibitors bearing 2-chlorothiophene as P1 moiety: crystallography, fragment deconstruction study, and evaluation of antithrombotic properties.,  57  (20): [PMID:25268757] [10.1021/jm5010754]

Source

Source(1):

• Scientific Literature