ID: ALA241930

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O7S2

Molecular Weight: 526.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2nc3sc(-c4ccc(Cl)cc4)nn3c2=S)OC[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C20H19ClN4O7S2/c1-9(26)30-14-8-29-18(16(32-11(3)28)15(14)31-10(2)27)24-20(33)25-19(23-24)34-17(22-25)12-4-6-13(21)7-5-12/h4-7,14-16,18H,8H2,1-3H3/t14-,15-,16+,18+/m0/s1

Standard InChI Key:  ABJGRSBOSOPVMR-LISAXSMJSA-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: 526.98

Molecular Weight (Monoisotopic): 526.0384

AlogP: 2.97

#Rotatable Bonds: 5

Polar Surface Area: 123.25

Molecular Species: NEUTRAL

HBA: 13

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -0.43

References

1. Khalil NS..  (2007)  N- and S-alpha-l-arabinopyranosyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoles. First synthesis and biological evaluation.,  42  (9): [PMID:17408811] [10.1016/j.ejmech.2007.01.025]

Source

Source(1):

• Scientific Literature