ID: ALA2017791

Max Phase: Preclinical

Molecular Formula: C15H26O12P2

Molecular Weight: 460.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@](O)(CCCc1ccccc1)COP(=O)(O)O

Standard InChI:  InChI=1S/C15H26O12P2/c16-12(9-26-28(20,21)22)13(17)14(18)15(19,10-27-29(23,24)25)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-14,16-19H,4,7-10H2,(H2,20,21,22)(H2,23,24,25)/t12-,13-,14+,15-/m1/s1

Standard InChI Key:  PRWVTMLZUHQBPJ-APIJFGDWSA-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: 460.31

Molecular Weight (Monoisotopic): 460.0899

AlogP: -0.96

#Rotatable Bonds: 13

Polar Surface Area: 214.44

Molecular Species: ACID

HBA: 8

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.25

CX Basic pKa:

CX LogP: -1.15

CX LogD: -7.64

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.17

Np Likeness Score: 1.13

References

1. Mabiala-Bassiloua CG, Arthus-Cartier G, Hannaert V, Thérisod H, Sygusch J, Thérisod M..  (2011)  Mannitol Bis-phosphate Based Inhibitors of Fructose 1,6-Bisphosphate Aldolases.,  2  (11): [PMID:24900268] [10.1021/ml200129s]

Source

Source(1):

• Scientific Literature