ID: ALA28666

Max Phase: Preclinical

Molecular Formula: C22H32O5

Molecular Weight: 376.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@H]1O[C@H]1CCOc1cccc([C@@H]2CCC[C@H](CC(=O)OC)O2)c1

Standard InChI:  InChI=1S/C22H32O5/c1-3-4-10-20-21(27-20)12-13-25-17-8-5-7-16(14-17)19-11-6-9-18(26-19)15-22(23)24-2/h5,7-8,14,18-21H,3-4,6,9-13,15H2,1-2H3/t18-,19+,20-,21+/m1/s1

Standard InChI Key:  ZFSKOCDOXGAWHP-MHTWAQMVSA-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: 376.49

Molecular Weight (Monoisotopic): 376.2250

AlogP: 4.59

#Rotatable Bonds: 10

Polar Surface Area: 57.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: 0.43

References

1. Edmunds AJ, Arnold G, Hagmann L, Schaffner R, Furlenmeier H..  (2000)  Synthesis of simplified herboxidiene aromatic hybrids.,  10  (12): [PMID:10890165] [10.1016/s0960-894x(00)00230-4]

Source

Source(1):

• Scientific Literature