ID: ALA3617553

Max Phase: Preclinical

Molecular Formula: C20H20F2N2O2

Molecular Weight: 358.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCC(C(=O)c2ccc(F)c(NC(=O)c3ccc(F)cc3)c2)CC1

Standard InChI:  InChI=1S/C20H20F2N2O2/c1-24-10-8-13(9-11-24)19(25)15-4-7-17(22)18(12-15)23-20(26)14-2-5-16(21)6-3-14/h2-7,12-13H,8-11H2,1H3,(H,23,26)

Standard InChI Key:  PTPSZVFWHZLONY-UHFFFAOYSA-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: 358.39

Molecular Weight (Monoisotopic): 358.1493

AlogP: 3.74

#Rotatable Bonds: 4

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.75

CX Basic pKa: 8.11

CX LogP: 3.39

CX LogD: 2.61

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.85

Np Likeness Score: -1.65

References

1. Zhang D, Blanco MJ, Ying BP, Kohlman D, Liang SX, Victor F, Chen Q, Krushinski J, Filla SA, Hudziak KJ, Mathes BM, Cohen MP, Zacherl D, Nelson DL, Wainscott DB, Nutter SE, Gough WH, Schaus JM, Xu YC..  (2015)  Discovery of selective N-[3-(1-methyl-piperidine-4-carbonyl)-phenyl]-benzamide-based 5-HT₁ F receptor agonists: Evolution from bicyclic to monocyclic cores.,  25  (19): [PMID:26271587] [10.1016/j.bmcl.2015.07.042]

Source

Source(1):

• Scientific Literature