ID: ALA2442162

Max Phase: Preclinical

Molecular Formula: C23H27IN4O12S

Molecular Weight: 710.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@H]1O[C@@H](OCc2nnn(-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/C23H27IN4O12S/c1-11(29)35-10-18-19(37-12(2)30)20(38-13(3)31)21(39-14(4)32)23(40-18)36-9-17-22(24)28(27-26-17)15-5-7-16(8-6-15)41(25,33)34/h5-8,18-21,23H,9-10H2,1-4H3,(H2,25,33,34)/t18-,19-,20+,21-,23-/m1/s1

Standard InChI Key:  FTXOHVDVWPIMDY-ZFVIQDPVSA-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: 710.46

Molecular Weight (Monoisotopic): 710.0391

AlogP: 0.12

#Rotatable Bonds: 10

Polar Surface Area: 214.53

Molecular Species: NEUTRAL

HBA: 15

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.51

CX Basic pKa:

CX LogP: 0.24

CX LogD: 0.24

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: 0.08

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