ID: ALA116390

Max Phase: Preclinical

Molecular Formula: C29H32NO10P

Molecular Weight: 585.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H](OC(C)=O)C(=O)NOCc1ccccc1

Standard InChI:  InChI=1S/C29H32NO10P/c1-22(31)39-27(28(40-23(2)32)29(33)30-35-18-24-12-6-3-7-13-24)21-38-41(34,36-19-25-14-8-4-9-15-25)37-20-26-16-10-5-11-17-26/h3-17,27-28H,18-21H2,1-2H3,(H,30,33)/t27-,28-/m1/s1

Standard InChI Key:  MXFCPVGCMIYRFV-VSGBNLITSA-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: 585.55

Molecular Weight (Monoisotopic): 585.1764

AlogP: 4.66

#Rotatable Bonds: 16

Polar Surface Area: 135.69

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.31

CX Basic pKa:

CX LogP: 4.11

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.14

Np Likeness Score: 0.18

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