ID: ALA3978583

Max Phase: Preclinical

Molecular Formula: C23H30O5

Molecular Weight: 386.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C2(O)CCC2)cc1

Standard InChI:  InChI=1S/C23H30O5/c1-28-21(26)8-5-3-2-4-7-18-19(24)15-20(25)22(18)16-9-11-17(12-10-16)23(27)13-6-14-23/h2,4,9-12,18,20,22,25,27H,3,5-8,13-15H2,1H3/b4-2-/t18-,20+,22+/m0/s1

Standard InChI Key:  AETUZWCDUUSBRC-NEXMAASUSA-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: 386.49

Molecular Weight (Monoisotopic): 386.2093

AlogP: 3.38

#Rotatable Bonds: 8

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: 1.46

References

1.  (2010)  Therapeutic compounds, 

Source

Source(1):

• Patent Bioactivity Data