ID: ALA113666

Max Phase: Preclinical

Molecular Formula: C31H34NO11P

Molecular Weight: 627.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H](OC(C)=O)C(=O)N(OCc1ccccc1)C(C)=O

Standard InChI:  InChI=1S/C31H34NO11P/c1-23(33)32(38-19-26-13-7-4-8-14-26)31(36)30(43-25(3)35)29(42-24(2)34)22-41-44(37,39-20-27-15-9-5-10-16-27)40-21-28-17-11-6-12-18-28/h4-18,29-30H,19-22H2,1-3H3/t29-,30-/m1/s1

Standard InChI Key:  KWBXGZLAVCHNQR-LOYHVIPDSA-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: 627.58

Molecular Weight (Monoisotopic): 627.1869

AlogP: 4.92

#Rotatable Bonds: 16

Polar Surface Area: 143.97

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.31

CX Basic pKa:

CX LogP: 4.10

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: 0.31

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