ID: ALA3323278

Max Phase: Preclinical

Molecular Formula: C38H34ClN5O13S2

Molecular Weight: 868.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@H]1O[C@@H](Sc2c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c(=O)n2-c2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C38H34ClN5O13S2/c1-18-19(2)42-57-35(18)43-59(50,51)27-13-11-26(12-14-27)44-36(49)28(15-40)31(24-7-9-25(39)10-8-24)29(16-41)37(44)58-38-34(55-23(6)48)33(54-22(5)47)32(53-21(4)46)30(56-38)17-52-20(3)45/h7-14,30,32-34,38,43H,17H2,1-6H3/t30-,32-,33+,34-,38+/m1/s1

Standard InChI Key:  GNPGLDWEEXXSKL-KMQJBDDJSA-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: 868.30

Molecular Weight (Monoisotopic): 867.1283

AlogP: 4.48

#Rotatable Bonds: 12

Polar Surface Area: 256.21

Molecular Species: ACID

HBA: 18

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.60

CX Basic pKa: 1.66

CX LogP: 3.08

CX LogD: 2.18

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.15

Np Likeness Score: -0.52

References

1. Nasr T, Bondock S, Eid S..  (2014)  Design, synthesis, antimicrobial evaluation and molecular docking studies of some new thiophene, pyrazole and pyridone derivatives bearing sulfisoxazole moiety.,  84  [PMID:25050881] [10.1016/j.ejmech.2014.07.052]

Source

Source(1):

• Scientific Literature