ID: ALA3970147

Max Phase: Preclinical

Molecular Formula: C22H26O5

Molecular Weight: 370.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc2c(c1)CCC2=O

Standard InChI:  InChI=1S/C22H26O5/c1-27-21(26)7-5-3-2-4-6-17-19(24)13-20(25)22(17)15-8-10-16-14(12-15)9-11-18(16)23/h2,4,8,10,12,17,20,22,25H,3,5-7,9,11,13H2,1H3/b4-2-/t17-,20+,22+/m0/s1

Standard InChI Key:  NEJXWLUELALZHN-MNJOZVQWSA-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: 370.45

Molecular Weight (Monoisotopic): 370.1780

AlogP: 3.14

#Rotatable Bonds: 7

Polar Surface Area: 80.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: 1.51

References

1.  (2010)  Therapeutic compounds, 

Source

Source(1):

• Patent Bioactivity Data