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

ID: ALA4852743

Chembl Id: CHEMBL4852743

PubChem CID: 146420200

Max Phase: Preclinical

Molecular Formula: C18H18ClFN4O

Molecular Weight: 360.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC(=C(F)c2cccc(NC(=O)c3ccc(Cl)cn3)n2)CC1

Standard InChI:  InChI=1S/C18H18ClFN4O/c1-24-9-7-12(8-10-24)17(20)14-3-2-4-16(22-14)23-18(25)15-6-5-13(19)11-21-15/h2-6,11H,7-10H2,1H3,(H,22,23,25)

Standard InChI Key:  XAOIJMBOKVCSAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4852743

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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: 360.82

Molecular Weight (Monoisotopic): 360.1153

AlogP: 3.79

#Rotatable Bonds: 3

Polar Surface Area: 58.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.53

CX Basic pKa: 7.62

CX LogP: 2.90

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.90

Np Likeness Score: -1.53

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