ID: ALA2036636

Max Phase: Preclinical

Molecular Formula: C15H13FN2O2S

Molecular Weight: 304.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1cnc2ccc(F)cc2c1SCCC#N

Standard InChI:  InChI=1S/C15H13FN2O2S/c1-2-20-15(19)12-9-18-13-5-4-10(16)8-11(13)14(12)21-7-3-6-17/h4-5,8-9H,2-3,7H2,1H3

Standard InChI Key:  CXZJEHOMRXHURM-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: 304.35

Molecular Weight (Monoisotopic): 304.0682

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 62.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.23

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.48

Np Likeness Score: -1.67

References

1. Goncalves V, Brannigan JA, Whalley D, Ansell KH, Saxty B, Holder AA, Wilkinson AJ, Tate EW, Leatherbarrow RJ..  (2012)  Discovery of Plasmodium vivax N-myristoyltransferase inhibitors: screening, synthesis, and structural characterization of their binding mode.,  55  (7): [PMID:22439843] [10.1021/jm300040p]

Source

Source(1):

• Scientific Literature