ID: ALA2442161

Max Phase: Preclinical

Molecular Formula: C22H25IN4O11S2

Molecular Weight: 712.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C22H25IN4O11S2/c1-10(28)35-16-17(36-11(2)29)19(37-12(3)30)22(38-18(16)21(31)34-4)39-9-15-20(23)27(26-25-15)13-5-7-14(8-6-13)40(24,32)33/h5-8,16-19,22H,9H2,1-4H3,(H2,24,32,33)/t16-,17-,18-,19+,22-/m0/s1

Standard InChI Key:  VICHLPKLKCABHC-JWPKLBNJSA-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: 712.50

Molecular Weight (Monoisotopic): 712.0006

AlogP: 0.45

#Rotatable Bonds: 9

Polar Surface Area: 205.30

Molecular Species: NEUTRAL

HBA: 15

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.52

CX Basic pKa:

CX LogP: 0.65

CX LogD: 0.65

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.44

References

1. Andrews KT, Fisher GM, Sumanadasa SD, Skinner-Adams T, Moeker J, Lopez M, Poulsen SA..  (2013)  Antimalarial activity of compounds comprising a primary benzene sulfonamide fragment.,  23  (22): [PMID:24084158] [10.1016/j.bmcl.2013.09.015]

Source

Source(1):

• Scientific Literature