ID: ALA4218188

Max Phase: Preclinical

Molecular Formula: C14H10FN3O2S

Molecular Weight: 303.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCSc1ncc2c(=O)oc(-c3ccccc3F)nc2n1

Standard InChI:  InChI=1S/C14H10FN3O2S/c1-2-21-14-16-7-9-11(18-14)17-12(20-13(9)19)8-5-3-4-6-10(8)15/h3-7H,2H2,1H3

Standard InChI Key:  WHVYNHOIUDTTTK-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: 303.32

Molecular Weight (Monoisotopic): 303.0478

AlogP: 2.90

#Rotatable Bonds: 3

Polar Surface Area: 68.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.03

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.55

Np Likeness Score: -1.78

References

1. Xie Z, Tian Y, Lv X, Xiao X, Zhan M, Cheng K, Li S, Liao C..  (2018)  The selectivity and bioavailability improvement of novel oral anticoagulants: An overview.,  146  [PMID:29407959] [10.1016/j.ejmech.2018.01.067]

Source

Source(1):

• Scientific Literature