ID: ALA116897

Max Phase: Preclinical

Molecular Formula: C30H35O9PS

Molecular Weight: 602.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(C[S+]([O-])C[C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)OC1CCCO1)OCc1ccccc1

Standard InChI:  InChI=1S/C30H35O9PS/c31-29(35-19-25-11-4-1-5-12-25)24-41(33)23-28(39-30-17-10-18-34-30)22-38-40(32,36-20-26-13-6-2-7-14-26)37-21-27-15-8-3-9-16-27/h1-9,11-16,28,30H,10,17-24H2/t28-,30?,41?/m1/s1

Standard InChI Key:  HEANGMATVHBSGD-DXJBIWDESA-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: 602.64

Molecular Weight (Monoisotopic): 602.1739

AlogP: 5.56

#Rotatable Bonds: 17

Polar Surface Area: 112.58

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.67

CX Basic pKa:

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: 0.12

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