DL-trans-2N-{2-[2-(2,4,6-Trimethylphenoxy)ethoxy]ethyl}aminocyclohexan-1-ol

ID: ALA3774568

Chembl Id: CHEMBL3774568

PubChem CID: 117857651

Max Phase: Preclinical

Molecular Formula: C19H31NO3

Molecular Weight: 321.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(OCCOCCN[C@@H]2CCCC[C@H]2O)c(C)c1

Standard InChI:  InChI=1S/C19H31NO3/c1-14-12-15(2)19(16(3)13-14)23-11-10-22-9-8-20-17-6-4-5-7-18(17)21/h12-13,17-18,20-21H,4-11H2,1-3H3/t17-,18-/m1/s1

Standard InChI Key:  NCJPCUCIAOPNGA-QZTJIDSGSA-N

Alternative Forms

1. Parent:

   

   ALA3774568

   (1R,2R)-2-[2-[2-(2,4,6-trimethylphenoxy)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: 321.46

Molecular Weight (Monoisotopic): 321.2304

AlogP: 2.90

#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: 3.67

CX LogD: 1.57

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -0.37

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