ID: ALA3215325

Max Phase: Preclinical

Molecular Formula: C25H40O9

Molecular Weight: 484.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@]12CCC[C@@](C)(C(=O)O)C1CC[C@]13C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@](O)(CCC12)C3

Standard InChI:  InChI=1S/C25H40O9/c1-22-6-3-7-23(2,21(30)31)14(22)4-8-24-10-16(25(32,12-24)9-5-15(22)24)34-20-19(29)18(28)17(27)13(11-26)33-20/h13-20,26-29,32H,3-12H2,1-2H3,(H,30,31)/t13-,14?,15?,16+,17-,18-,19+,20-,22-,23-,24-,25+/m1/s1

Standard InChI Key:  NBRNBVSPGGPQRP-YZOCPROESA-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: 484.59

Molecular Weight (Monoisotopic): 484.2672

AlogP: 0.78

#Rotatable Bonds: 4

Polar Surface Area: 156.91

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.47

CX Basic pKa:

CX LogP: 0.71

CX LogD: -2.13

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: 2.76

References

1. Ikeda T, Kajimoto T, Kondo H, Wong C.  (1997)  Design and synthesis of an -mannosyl terpenoid as selective inhibitor of P-selectin,  7  (19): [10.1016/S0960-894X(97)10022-1]

Source

Source(1):

• Scientific Literature