ID: ALA3982222

Max Phase: Preclinical

Molecular Formula: C26H37ClO4

Molecular Weight: 449.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC1(C(O)c2cccc([C@@H]3[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]3O)c2)CCC1

Standard InChI:  InChI=1S/C26H37ClO4/c1-2-13-26(14-8-15-26)25(31)19-10-7-9-18(16-19)24-20(21(27)17-22(24)28)11-5-3-4-6-12-23(29)30/h3,5,7,9-10,16,20-22,24-25,28,31H,2,4,6,8,11-15,17H2,1H3,(H,29,30)/b5-3-/t20-,21+,22+,24+,25?/m0/s1

Standard InChI Key:  NJOXKYGJCYOIRG-PBNZNZKVSA-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: 449.03

Molecular Weight (Monoisotopic): 448.2380

AlogP: 5.96

#Rotatable Bonds: 11

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.43

CX Basic pKa:

CX LogP: 5.36

CX LogD: 2.50

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.22

Np Likeness Score: 1.53

References

1.  (2010)  Therapeutic compounds, 

Source

Source(1):

• Patent Bioactivity Data