ID: ALA3973312

Max Phase: Preclinical

Molecular Formula: C22H31ClO4

Molecular Weight: 394.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(CO)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1

Standard InChI:  InChI=1S/C22H31ClO4/c1-22(2,14-24)16-11-9-15(10-12-16)21-17(18(23)13-19(21)25)7-5-3-4-6-8-20(26)27/h3,5,9-12,17-19,21,24-25H,4,6-8,13-14H2,1-2H3,(H,26,27)/b5-3-/t17-,18+,19+,21+/m0/s1

Standard InChI Key:  QKCBLYQALCVPFG-QUUVRLJHSA-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: 394.94

Molecular Weight (Monoisotopic): 394.1911

AlogP: 4.23

#Rotatable Bonds: 9

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.44

CX Basic pKa:

CX LogP: 3.84

CX LogD: 0.99

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: 1.11

References

1.  (2010)  Therapeutic compounds, 

Source

Source(1):

• Patent Bioactivity Data