4-chloro-N-(6-(fluoro(1-methylpiperidin-4-ylidene)methyl)pyridin-2-yl)benzamide

ID: ALA4862526

Chembl Id: CHEMBL4862526

PubChem CID: 146420206

Max Phase: Preclinical

Molecular Formula: C19H19ClFN3O

Molecular Weight: 359.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC(=C(F)c2cccc(NC(=O)c3ccc(Cl)cc3)n2)CC1

Standard InChI:  InChI=1S/C19H19ClFN3O/c1-24-11-9-13(10-12-24)18(21)16-3-2-4-17(22-16)23-19(25)14-5-7-15(20)8-6-14/h2-8H,9-12H2,1H3,(H,22,23,25)

Standard InChI Key:  SBVPLBRVWOJTCS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4862526

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 359.83

Molecular Weight (Monoisotopic): 359.1201

AlogP: 4.39

#Rotatable Bonds: 3

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.62

CX LogP: 3.73

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.88

Np Likeness Score: -1.34

References

1. Jin C, Yi C, Zhong W, Xue Y, Chen K, Deng K, Wang Z, Wang T..  (2021)  Design, synthesis and biological evaluation of pyridinylmethylenepiperidine derivatives as potent 5-HT_1F receptor agonists for migraine therapy.,  225  [PMID:34419891] [10.1016/j.ejmech.2021.113782]

Source

Source(1):

• Scientific Literature