ID: ALA2036505

Max Phase: Preclinical

Molecular Formula: C17H19ClN2O2S

Molecular Weight: 314.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1c(CC)nc2ccccc2c1SCCC#N.Cl

Standard InChI:  InChI=1S/C17H18N2O2S.ClH/c1-3-13-15(17(20)21-4-2)16(22-11-7-10-18)12-8-5-6-9-14(12)19-13;/h5-6,8-9H,3-4,7,11H2,1-2H3;1H

Standard InChI Key:  LETPPDMLRMIYHC-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: 314.41

Molecular Weight (Monoisotopic): 314.1089

AlogP: 3.98

#Rotatable Bonds: 6

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: 3.89

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.46

Np Likeness Score: -1.14

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