ID: ALA2017790

Max Phase: Preclinical

Molecular Formula: C11H26O12P2

Molecular Weight: 412.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O

Standard InChI:  InChI=1S/C11H26O12P2/c1-2-3-4-5-11(15,7-23-25(19,20)21)10(14)9(13)8(12)6-22-24(16,17)18/h8-10,12-15H,2-7H2,1H3,(H2,16,17,18)(H2,19,20,21)/t8-,9-,10+,11-/m1/s1

Standard InChI Key:  GACFGVWHDZXULL-CHWFTXMASA-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: 412.27

Molecular Weight (Monoisotopic): 412.0899

AlogP: -1.40

#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: -1.84

CX LogD: -8.33

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.13

Np Likeness Score: 1.44

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