ID: ALA479534

Max Phase: Preclinical

Molecular Formula: C29H44NO10P

Molecular Weight: 496.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CC.CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OP(=O)(O)OCc1ccc(C)cc1

Standard InChI:  InChI=1S/C23H29O10P.C6H15N/c1-14-4-8-16(9-5-14)13-30-34(27,28)33-21-20(19(25)18(12-24)31-23(21)29-3)32-22(26)17-10-6-15(2)7-11-17;1-4-7(5-2)6-3/h4-11,18-21,23-25H,12-13H2,1-3H3,(H,27,28);4-6H2,1-3H3/t18-,19+,20+,21+,23-;/m1./s1

Standard InChI Key:  BVJGIFGKUZCOJP-LEGNHLGZSA-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: 496.45

Molecular Weight (Monoisotopic): 496.1498

AlogP: 2.26

#Rotatable Bonds: 9

Polar Surface Area: 140.98

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.79

CX Basic pKa:

CX LogP: 3.21

CX LogD: 0.84

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: 1.22

References

1. Oberg CT, Blanchard H, Leffler H, Nilsson UJ..  (2008)  Protein subtype-targeting through ligand epimerization: talose-selectivity of galectin-4 and galectin-8.,  18  (13): [PMID:18539029] [10.1016/j.bmcl.2008.05.066]

Source

Source(1):

• Scientific Literature