ID: ALA3971070

Max Phase: Preclinical

Molecular Formula: C25H37ClO5

Molecular Weight: 453.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)COCCCC[C@@H]1[C@@H](c2ccc(C(O)C3CCCCC3)cc2)[C@H](O)C[C@H]1Cl

Standard InChI:  InChI=1S/C25H37ClO5/c1-30-23(28)16-31-14-6-5-9-20-21(26)15-22(27)24(20)17-10-12-19(13-11-17)25(29)18-7-3-2-4-8-18/h10-13,18,20-22,24-25,27,29H,2-9,14-16H2,1H3/t20-,21+,22+,24+,25?/m0/s1

Standard InChI Key:  ZBRPQKZIVPCWJY-BBPSQCEISA-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: 453.02

Molecular Weight (Monoisotopic): 452.2330

AlogP: 4.73

#Rotatable Bonds: 10

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: 0.48

References

1.  (2010)  Therapeutic compounds, 

Source

Source(1):

• Patent Bioactivity Data