ID: ALA114616

Max Phase: Preclinical

Molecular Formula: C26H29O8PS

Molecular Weight: 532.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H29O8PS/c27-25(20-36(30)21-26(28)31-16-22-10-4-1-5-11-22)19-34-35(29,32-17-23-12-6-2-7-13-23)33-18-24-14-8-3-9-15-24/h1-15,25,27H,16-21H2/t25-,36?/m1/s1

Standard InChI Key:  BFRIKMBFSDLBHX-NNHKGWTCSA-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: 532.55

Molecular Weight (Monoisotopic): 532.1321

AlogP: 4.40

#Rotatable Bonds: 15

Polar Surface Area: 114.35

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.45

CX Basic pKa:

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: 0.08

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