1-[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]pyridin-3-yl]-4-methyl-1,4-diazepane

ID: ALA3889475

Chembl Id: CHEMBL3889475

PubChem CID: 134130624

Max Phase: Preclinical

Molecular Formula: C17H27N3O

Molecular Weight: 289.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1

Standard InChI:  InChI=1S/C17H27N3O/c1-19-5-3-6-20(8-7-19)16-10-15(12-18-13-16)17-11-14(17)4-9-21-2/h10,12-14,17H,3-9,11H2,1-2H3/t14-,17-/m0/s1

Standard InChI Key:  PGQPCQRMIKUJAS-YOEHRIQHSA-N

Alternative Forms

1. Parent:

   

   ALA3889475

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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: 289.42

Molecular Weight (Monoisotopic): 289.2154

AlogP: 2.36

#Rotatable Bonds: 5

Polar Surface Area: 28.60

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.64

CX LogP: 1.49

CX LogD: 0.22

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -0.51

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