ID: ALA204300

Max Phase: Preclinical

Molecular Formula: C17H32O6

Molecular Weight: 332.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O

Standard InChI:  InChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(19)13(12-18)23-17(21)15(16)20/h2,13-21H,1,3-12H2/t13-,14-,15-,16+,17?/m1/s1

Standard InChI Key:  YZRNUMHABGDGTN-DNLWUEFJSA-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: 332.44

Molecular Weight (Monoisotopic): 332.2199

AlogP: 1.11

#Rotatable Bonds: 12

Polar Surface Area: 99.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.31

CX Basic pKa:

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.32

Np Likeness Score: 1.92

References

1. Fayolle M, Ionita M, Krishna S, Morin C, Patel AP..  (2006)  Probing structure/affinity relationships for the Plasmodium falciparum hexose transporter with glucose derivatives.,  16  (5): [PMID:16361099] [10.1016/j.bmcl.2005.11.068]

2. Ionita M, Krishna S, Léo PM, Morin C, Patel AP..  (2007)  Interaction of O-(undec-10-en)-yl-D-glucose derivatives with the Plasmodium falciparum hexose transporter (PfHT).,  17  (17): [PMID:17587575] [10.1016/j.bmcl.2007.06.021]

Source

Source(1):

• Scientific Literature