ID: ALA325269

Max Phase: Preclinical

Molecular Formula: C28H31O9PS

Molecular Weight: 574.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)C[S+]([O-])CC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C28H31O9PS/c1-23(29)37-27(21-39(32)22-28(30)33-17-24-11-5-2-6-12-24)20-36-38(31,34-18-25-13-7-3-8-14-25)35-19-26-15-9-4-10-16-26/h2-16,27H,17-22H2,1H3/t27-,39?/m1/s1

Standard InChI Key:  INPSHOYTICSHIX-WFZWBVOJSA-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: 574.59

Molecular Weight (Monoisotopic): 574.1426

AlogP: 4.97

#Rotatable Bonds: 16

Polar Surface Area: 120.42

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.67

CX Basic pKa:

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.13

Np Likeness Score: 0.25

References

1. Dardonville C, Rinaldi E, Barrett MP, Brun R, Gilbert IH, Hanau S..  (2004)  Selective inhibition of Trypanosoma brucei 6-phosphogluconate dehydrogenase by high-energy intermediate and transition-state analogues.,  47  (13): [PMID:15189039] [10.1021/jm031066i]

Source

Source(1):

• Scientific Literature