ID: ALA2036507

Max Phase: Preclinical

Molecular Formula: C19H24ClNOS

Molecular Weight: 313.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCCSc1c(CCCC)c(C)nc2ccc(OC)cc12.Cl

Standard InChI:  InChI=1S/C19H23NOS.ClH/c1-5-7-9-16-14(3)20-18-11-10-15(21-4)13-17(18)19(16)22-12-8-6-2;/h2,10-11,13H,5,7-9,12H2,1,3-4H3;1H

Standard InChI Key:  DVHUXEPCSPZGBI-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: 313.47

Molecular Weight (Monoisotopic): 313.1500

AlogP: 5.01

#Rotatable Bonds: 7

Polar Surface Area: 22.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.58

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.41

Np Likeness Score: -0.86

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