ID: ALA2260920

Max Phase: Preclinical

Molecular Formula: C11H13Cl2NO5

Molecular Weight: 220.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCOc1cccc(Cl)c1Cl.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C9H11Cl2NO.C2H2O4/c1-12-5-6-13-8-4-2-3-7(10)9(8)11;3-1(4)2(5)6/h2-4,12H,5-6H2,1H3;(H,3,4)(H,5,6)

Standard InChI Key:  PELGPPGOKGYJDM-UHFFFAOYSA-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: 220.10

Molecular Weight (Monoisotopic): 219.0218

AlogP: 2.59

#Rotatable Bonds: 4

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: 9.46

CX LogP: 2.66

CX LogD: 0.62

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.79

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