ID: ALA3976116

Max Phase: Preclinical

Molecular Formula: C21H29ClO3

Molecular Weight: 364.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCCCC[C@@H]1[C@@H](c2ccc3c(c2)CCC3)[C@H](O)C[C@H]1Cl

Standard InChI:  InChI=1S/C21H29ClO3/c22-18-13-19(23)21(16-11-10-14-6-5-7-15(14)12-16)17(18)8-3-1-2-4-9-20(24)25/h10-12,17-19,21,23H,1-9,13H2,(H,24,25)/t17-,18+,19+,21+/m0/s1

Standard InChI Key:  AMMUDLZBSSMGFI-QEUVDIPISA-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: 364.91

Molecular Weight (Monoisotopic): 364.1805

AlogP: 4.67

#Rotatable Bonds: 8

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.50

CX Basic pKa:

CX LogP: 4.95

CX LogD: 2.14

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: 0.94

References

1.  (2010)  Therapeutic compounds, 

Source

Source(1):

• Patent Bioactivity Data