2-[5-[5-(4-Methyl-1,4-diazepan-1-yl)pyridin-3-yl]isoxazol-3-yl]ethanol

ID: ALA3908556

Chembl Id: CHEMBL3908556

PubChem CID: 134131946

Max Phase: Preclinical

Molecular Formula: C16H22N4O2

Molecular Weight: 302.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCCN(c2cncc(-c3cc(CCO)no3)c2)CC1

Standard InChI:  InChI=1S/C16H22N4O2/c1-19-4-2-5-20(7-6-19)15-9-13(11-17-12-15)16-10-14(3-8-21)18-22-16/h9-12,21H,2-8H2,1H3

Standard InChI Key:  ZDANANXJEHBAHQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3908556

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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: 302.38

Molecular Weight (Monoisotopic): 302.1743

AlogP: 1.41

#Rotatable Bonds: 4

Polar Surface Area: 65.63

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.66

CX LogP: 0.25

CX LogD: -1.03

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -1.64

References

1. Zhang HK, Eaton JB, Fedolak A, Gunosewoyo H, Onajole OK, Brunner D, Lukas RJ, Yu LF, Kozikowski AP..  (2016)  Synthesis and biological evaluation of novel hybrids of highly potent and selective α4β2-Nicotinic acetylcholine receptor (nAChR) partial agonists.,  124  [PMID:27639361] [10.1016/j.ejmech.2016.09.016]

Source

Source(1):

• Scientific Literature