ID: ALA3985882

Max Phase: Preclinical

Molecular Formula: C22H28O5

Molecular Weight: 372.46

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H28O5/c23-18-14-19(24)21(17(18)6-3-1-2-4-7-20(25)26)15-8-10-16(11-9-15)22(27)12-5-13-22/h1,3,8-11,17,19,21,24,27H,2,4-7,12-14H2,(H,25,26)/b3-1-/t17-,19+,21+/m0/s1

Standard InChI Key:  IYUJRRJWUAAMRV-VPDRBAPTSA-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: 372.46

Molecular Weight (Monoisotopic): 372.1937

AlogP: 3.29

#Rotatable Bonds: 8

Polar Surface Area: 94.83

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.29

CX Basic pKa:

CX LogP: 2.91

CX LogD: -0.07

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.48

Np Likeness Score: 1.56

References

1.  (2010)  Therapeutic compounds, 

Source

Source(1):

• Patent Bioactivity Data