ID: ALA3112612

Max Phase: Preclinical

Molecular Formula: C13H14ClN3O4S

Molecular Weight: 307.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCc1c[nH]c2c1C(=O)C1=C(NC=CS1(=O)=O)C2=O.Cl

Standard InChI:  InChI=1S/C13H13N3O4S.ClH/c1-14-3-2-7-6-16-9-8(7)11(17)13-10(12(9)18)15-4-5-21(13,19)20;/h4-6,14-16H,2-3H2,1H3;1H

Standard InChI Key:  VYCZPNZXNHNXAZ-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: 307.33

Molecular Weight (Monoisotopic): 307.0627

AlogP: -0.14

#Rotatable Bonds: 3

Polar Surface Area: 108.13

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.37

CX Basic pKa: 9.52

CX LogP: -1.77

CX LogD: -3.72

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: 1.40

References

1. Pouwer RH, Deydier SM, Le PV, Schwartz BD, Franken NC, Davis RA, Coster MJ, Charman SA, Edstein MD, Skinner-Adams TS, Andrews KT, Jenkins ID, Quinn RJ..  (2014)  Total synthesis of thiaplakortone a: derivatives as metabolically stable leads for the treatment of malaria.,  5  (2): [PMID:24900794] [10.1021/ml400447v]

Source

Source(1):

• Scientific Literature