ID: ALA2260932

Max Phase: Preclinical

Molecular Formula: C17H17Cl2NO5

Molecular Weight: 296.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN[C@H](COc1cccc(Cl)c1Cl)c1ccccc1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C15H15Cl2NO.C2H2O4/c1-18-13(11-6-3-2-4-7-11)10-19-14-9-5-8-12(16)15(14)17;3-1(4)2(5)6/h2-9,13,18H,10H2,1H3;(H,3,4)(H,5,6)/t13-;/m1./s1

Standard InChI Key:  YDHTUUUEZQVHJR-BTQNPOSSSA-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: 296.20

Molecular Weight (Monoisotopic): 295.0531

AlogP: 4.33

#Rotatable Bonds: 5

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.89

CX LogP: 4.44

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -0.85

References

1. Ismaiel AM, Gad LM, Ghareib SA, Bamanie FH, Moustafa MA.  (2009)  Synthesis of aryloxyalkylamines as h5-HT1B agonists with potential analgesic activity,  18  (9): [10.1007/s00044-009-9164-1]

Source

Source(1):

• Scientific Literature