ID: ALA3215326

Max Phase: Preclinical

Molecular Formula: C26H42O8

Molecular Weight: 482.61

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@@](C)(CCC12)C3

Standard InChI:  InChI=1S/C26H42O8/c1-23-9-5-16-24(2)7-4-8-25(3,22(31)32)15(24)6-10-26(16,13-23)11-17(23)34-21-20(30)19(29)18(28)14(12-27)33-21/h14-21,27-30H,4-13H2,1-3H3,(H,31,32)/t14-,15?,16?,17-,18-,19-,20+,21-,23+,24-,25-,26+/m1/s1

Standard InChI Key:  KFAGDIJESKSELW-BXPZSVIVSA-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: 482.61

Molecular Weight (Monoisotopic): 482.2880

AlogP: 2.06

#Rotatable Bonds: 4

Polar Surface Area: 136.68

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.62

CX Basic pKa:

CX LogP: 2.17

CX LogD: -0.54

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: 2.79

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