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

ID: ALA3970672

Chembl Id: CHEMBL3970672

PubChem CID: 134153793

Max Phase: Preclinical

Molecular Formula: C15H20N4O2

Molecular Weight: 288.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1

Standard InChI:  InChI=1S/C15H20N4O2/c20-7-2-13-9-15(21-18-13)12-8-14(11-17-10-12)19-5-1-3-16-4-6-19/h8-11,16,20H,1-7H2

Standard InChI Key:  VQUBBGRWUMHAJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3970672

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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: 288.35

Molecular Weight (Monoisotopic): 288.1586

AlogP: 1.07

#Rotatable Bonds: 4

Polar Surface Area: 74.42

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: -0.13

CX LogD: -2.31

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -1.43

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