ID: ALA117133

Max Phase: Preclinical

Molecular Formula: C5H11O8PS

Molecular Weight: 262.18

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C5H11O8PS/c6-4(1-13-14(9,10)11)2-15(12)3-5(7)8/h4,6H,1-3H2,(H,7,8)(H2,9,10,11)/t4-,15?/m1/s1

Standard InChI Key:  ODDIVGXHPNIKDR-SLNZODJKSA-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: 262.18

Molecular Weight (Monoisotopic): 261.9912

AlogP: -1.71

#Rotatable Bonds: 7

Polar Surface Area: 147.35

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.55

CX Basic pKa:

CX LogP: -2.77

CX LogD: -9.26

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.31

Np Likeness Score: 0.82

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