ID: ALA4851044

Max Phase: Preclinical

Molecular Formula: C19H17F4N3O

Molecular Weight: 379.36

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCC(=C(F)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1

Standard InChI:  InChI=1S/C19H17F4N3O/c1-26-7-5-11(6-8-26)18(23)15-3-2-4-16(24-15)25-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-10H,5-8H2,1H3,(H,24,25,27)

Standard InChI Key:  QCXSPEMRGSBSEO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 379.36

Molecular Weight (Monoisotopic): 379.1308

AlogP: 4.16

#Rotatable Bonds: 3

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.30

CX Basic pKa: 7.62

CX LogP: 3.56

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -1.31

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