ID: ALA400623

Max Phase: Preclinical

Molecular Formula: C26H38O9

Molecular Weight: 494.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)/C=C(\C)COc1ccc(C[C@H]2CCCC[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C26H38O9/c1-3-32-22(28)12-16(2)15-33-19-10-8-17(9-11-19)13-18-6-4-5-7-20(18)34-26-25(31)24(30)23(29)21(14-27)35-26/h8-12,18,20-21,23-27,29-31H,3-7,13-15H2,1-2H3/b16-12+/t18-,20+,21-,23+,24+,25-,26-/m1/s1

Standard InChI Key:  VZWRRTUUTOTJSI-JNTBJNAJSA-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: 494.58

Molecular Weight (Monoisotopic): 494.2516

AlogP: 1.49

#Rotatable Bonds: 10

Polar Surface Area: 134.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: 1.43

References

1. Wimmer Z, Pechová L, Sīle L, Saman D, Jedlicka P, Wimmerová M, Kolehmainen E..  (2007)  Glycosidic juvenogens: derivatives bearing alpha,beta-unsaturated ester functionalities.,  15  (22): [PMID:17825568] [10.1016/j.bmc.2007.07.022]

2. Wimmer Z, Pechová L, Sīle L, Saman D, Jedlicka P, Wimmerová M, Kolehmainen E..  (2007)  Glycosidic juvenogens: derivatives bearing alpha,beta-unsaturated ester functionalities.,  15  (22): [PMID:17825568] [10.1016/j.bmc.2007.07.022]

Source

Source(1):

• Scientific Literature