ID: ALA391542

Max Phase: Preclinical

Molecular Formula: C20H28O4

Molecular Weight: 332.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H28O4/c1-3-23-20(22)12-15(2)14-24-18-10-8-16(9-11-18)13-17-6-4-5-7-19(17)21/h8-12,17,19,21H,3-7,13-14H2,1-2H3/b15-12-/t17-,19+/m1/s1

Standard InChI Key:  IXHIMBPFWQOBGZ-MEIBIQBFSA-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: 332.44

Molecular Weight (Monoisotopic): 332.1988

AlogP: 3.67

#Rotatable Bonds: 7

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: 0.76

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