ID: ALA486246

Max Phase: Preclinical

Molecular Formula: C22H38NO10P

Molecular Weight: 406.32

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)OC

Standard InChI:  InChI=1S/C16H23O10P.C6H15N/c1-9-4-6-10(7-5-9)15(19)25-13-12(18)11(8-17)24-16(22-2)14(13)26-27(20,21)23-3;1-4-7(5-2)6-3/h4-7,11-14,16-18H,8H2,1-3H3,(H,20,21);4-6H2,1-3H3/t11-,12+,13+,14+,16-;/m1./s1

Standard InChI Key:  HKAFGPISDWJDSQ-PTLMBHJASA-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: 406.32

Molecular Weight (Monoisotopic): 406.1029

AlogP: 0.38

#Rotatable Bonds: 7

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: 1.87

CX Basic pKa:

CX LogP: 0.97

CX LogD: -1.40

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: 1.45

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