(1S,2S)-2-((1-(6-Ethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl)piperidin-4-yl)amino)cyclohexanol

ID: ALA4576339

Chembl Id: CHEMBL4576339

PubChem CID: 155551744

Max Phase: Preclinical

Molecular Formula: C25H33N5O2

Molecular Weight: 435.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc2nc(N3CCC(N[C@H]4CCCC[C@@H]4O)CC3)c(-c3nc(C)no3)cc2c1

Standard InChI:  InChI=1S/C25H33N5O2/c1-3-17-8-9-21-18(14-17)15-20(25-26-16(2)29-32-25)24(28-21)30-12-10-19(11-13-30)27-22-6-4-5-7-23(22)31/h8-9,14-15,19,22-23,27,31H,3-7,10-13H2,1-2H3/t22-,23-/m0/s1

Standard InChI Key:  UPIGINOFGWONOH-GOTSBHOMSA-N

Alternative Forms

1. Parent:

   

   ALA4576339

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 435.57

Molecular Weight (Monoisotopic): 435.2634

AlogP: 4.02

#Rotatable Bonds: 5

Polar Surface Area: 87.31

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.18

CX LogP: 4.53

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: -1.13

References

1. Guerrero M, Urbano M, Kim EK, Gamo AM, Riley S, Abgaryan L, Leaf N, Van Orden LJ, Brown SJ, Xie JY, Porreca F, Cameron MD, Rosen H, Roberts E..  (2019)  Design and Synthesis of a Novel and Selective Kappa Opioid Receptor (KOR) Antagonist (BTRX-335140).,  62  (4): [PMID:30707578] [10.1021/acs.jmedchem.8b01679]

Source

Source(1):

• Scientific Literature