ID: ALA3248082

Max Phase: Preclinical

Molecular Formula: C36H49NO6

Molecular Weight: 475.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NCC(O)COc1c(C2CCCCC2)cc(/C=C/c2ccccc2)cc1C1CCCCC1.O=C(O)/C=C\C(=O)O

Standard InChI:  InChI=1S/C32H45NO2.C4H4O4/c1-24(2)33-22-29(34)23-35-32-30(27-14-8-4-9-15-27)20-26(19-18-25-12-6-3-7-13-25)21-31(32)28-16-10-5-11-17-28;5-3(6)1-2-4(7)8/h3,6-7,12-13,18-21,24,27-29,33-34H,4-5,8-11,14-17,22-23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b19-18+;2-1-

Standard InChI Key:  IJXAAVJQUDSWBV-UICLHUIOSA-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: 475.72

Molecular Weight (Monoisotopic): 475.3450

AlogP: 7.69

#Rotatable Bonds: 10

Polar Surface Area: 41.49

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.67

CX LogP: 8.16

CX LogD: 5.94

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: 0.14

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