DL-trans-2N-{2-[2-(2,6-Dimethylphenoxy)ethoxy]ethyl}aminocyclohexan-1-ol

ID: ALA3775590

Chembl Id: CHEMBL3775590

PubChem CID: 117858146

Max Phase: Preclinical

Molecular Formula: C18H29NO3

Molecular Weight: 307.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1OCCOCCN[C@@H]1CCCC[C@H]1O

Standard InChI:  InChI=1S/C18H29NO3/c1-14-6-5-7-15(2)18(14)22-13-12-21-11-10-19-16-8-3-4-9-17(16)20/h5-7,16-17,19-20H,3-4,8-13H2,1-2H3/t16-,17-/m1/s1

Standard InChI Key:  XXLXGOSPRKMNQE-IAGOWNOFSA-N

Alternative Forms

1. Parent:

   

   ALA3775590

   (1R,2R)-2-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethylamino]cyclohexan-1-ol

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

Calculated Properties

Molecular Weight: 307.43

Molecular Weight (Monoisotopic): 307.2147

AlogP: 2.59

#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: 9.53

CX LogP: 3.16

CX LogD: 1.05

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -0.44

References

1. Waszkielewicz AM, Gunia-Krzyżak A, Powroźnik B, Słoczyńska K, Pękala E, Walczak M, Bednarski M, Żesławska E, Nitek W, Marona H..  (2016)  Design, physico-chemical properties and biological evaluation of some new N-[(phenoxy)alkyl]- and N-{2-[2-(phenoxy)ethoxy]ethyl}aminoalkanols as anticonvulsant agents.,  24  (8): [PMID:26988801] [10.1016/j.bmc.2016.03.006]

Source

Source(1):

• Scientific Literature