ID: ALA3248089

Max Phase: Preclinical

Molecular Formula: C18H22ClNO3

Molecular Weight: 335.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NCC(O)COc1ccc(Oc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C18H22ClNO3/c1-13(2)20-11-15(21)12-22-16-7-9-18(10-8-16)23-17-5-3-14(19)4-6-17/h3-10,13,15,20-21H,11-12H2,1-2H3

Standard InChI Key:  ZKJBNZJQDMLNQN-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: 335.83

Molecular Weight (Monoisotopic): 335.1288

AlogP: 3.87

#Rotatable Bonds: 8

Polar Surface Area: 50.72

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.67

CX LogP: 3.70

CX LogD: 1.47

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -0.64

References

1. Cox MT, Jaggers SE, Jones G..  (1978)  Linked Aryl Aryloxypropanolamines as a new class of lipid catabolis agents.,  21  (2): [PMID:621713] [10.1021/jm00200a008]

Source

Source(1):

• Scientific Literature