ID: ALA3986829

Max Phase: Preclinical

Molecular Formula: C28H35ClO5

Molecular Weight: 487.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC1(C(O)c2cccc([C@@H]3[C@@H](Cc4cccc(OCC(=O)O)c4)[C@H](Cl)C[C@H]3O)c2)CCC1

Standard InChI:  InChI=1S/C28H35ClO5/c1-2-10-28(11-5-12-28)27(33)20-8-4-7-19(15-20)26-22(23(29)16-24(26)30)14-18-6-3-9-21(13-18)34-17-25(31)32/h3-4,6-9,13,15,22-24,26-27,30,33H,2,5,10-12,14,16-17H2,1H3,(H,31,32)/t22-,23+,24+,26+,27?/m0/s1

Standard InChI Key:  LFURQAOXCGLIRL-SHZFADNXSA-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: 487.04

Molecular Weight (Monoisotopic): 486.2173

AlogP: 5.47

#Rotatable Bonds: 10

Polar Surface Area: 86.99

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.72

CX Basic pKa:

CX LogP: 5.28

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: 0.81

References

1.  (2010)  Therapeutic compounds, 

Source

Source(1):

• Patent Bioactivity Data