ID: ALA114894

Max Phase: Preclinical

Molecular Formula: C7H14NO7P

Molecular Weight: 255.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)O[C@H](COP(=O)(O)O)[C@H](C(N)=O)O1

Standard InChI:  InChI=1S/C7H14NO7P/c1-7(2)14-4(3-13-16(10,11)12)5(15-7)6(8)9/h4-5H,3H2,1-2H3,(H2,8,9)(H2,10,11,12)/t4-,5-/m1/s1

Standard InChI Key:  DMGQLCKINCIPPT-RFZPGFLSSA-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: 255.16

Molecular Weight (Monoisotopic): 255.0508

AlogP: -0.90

#Rotatable Bonds: 4

Polar Surface Area: 128.31

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.20

CX Basic pKa:

CX LogP: -1.38

CX LogD: -4.93

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.56

Np Likeness Score: 1.40

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