ID: ALA203509

Max Phase: Preclinical

Molecular Formula: C32H62O10

Molecular Weight: 606.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@@H]1OC(O)[C@@H](O)[C@H](CCCCCCCCCCCCCCCCCCCC[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2O)[C@H]1O

Standard InChI:  InChI=1S/C32H62O10/c33-21-25-27(35)23(29(37)31(39)41-25)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-24-28(36)26(22-34)42-32(40)30(24)38/h23-40H,1-22H2/t23-,24+,25+,26-,27-,28+,29+,30-,31?,32?

Standard InChI Key:  HQEDSXMUIDSLQY-QJFPWIBYSA-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: 606.84

Molecular Weight (Monoisotopic): 606.4343

AlogP: 2.88

#Rotatable Bonds: 23

Polar Surface Area: 180.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.12

CX Basic pKa:

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: 0.81

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]

Source

Source(1):

• Scientific Literature