ID: ALA116916

Max Phase: Preclinical

Molecular Formula: C7H13O9PS

Molecular Weight: 304.21

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C7H13O9PS/c1-5(8)16-6(2-15-17(11,12)13)3-18(14)4-7(9)10/h6H,2-4H2,1H3,(H,9,10)(H2,11,12,13)/t6-,18?/m1/s1

Standard InChI Key:  UGYDFHXSRVOOLR-JRJSLVRASA-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: 304.21

Molecular Weight (Monoisotopic): 304.0018

AlogP: -1.14

#Rotatable Bonds: 8

Polar Surface Area: 153.42

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.37

CX Basic pKa:

CX LogP: -2.32

CX LogD: -8.99

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.29

Np Likeness Score: 1.11

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