ID: ALA2409630

Max Phase: Preclinical

Molecular Formula: C19H27F3N2O4

Molecular Weight: 290.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2CCCN2C)c1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C17H26N2O2.C2HF3O2/c1-19-6-3-4-15(19)12-21-16-8-14(10-18-11-16)17-9-13(17)5-7-20-2;3-2(4,5)1(6)7/h8,10-11,13,15,17H,3-7,9,12H2,1-2H3;(H,6,7)/t13-,15+,17-;/m0./s1

Standard InChI Key:  WZLVCXHBPZBGGB-QCCPDHKASA-N

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

Properties

Molecular Weight: 290.41

Molecular Weight (Monoisotopic): 290.1994

AlogP: 2.69

#Rotatable Bonds: 7

Polar Surface Area: 34.59

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.73

CX LogP: 1.80

CX LogD: 0.45

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: 0.09

References

1. Zhang HK, Yu LF, Eaton JB, Whiteaker P, Onajole OK, Hanania T, Brunner D, Lukas RJ, Kozikowski AP..  (2013)  Chemistry, pharmacology, and behavioral studies identify chiral cyclopropanes as selective α4β2-nicotinic acetylcholine receptor partial agonists exhibiting an antidepressant profile. Part II.,  56  (13): [PMID:23734673] [10.1021/jm400510u]

Source

Source(1):

• Scientific Literature