4-Fluoro-N-methyl-N-(1-(5-(1-methyl-1H-pyrazol-5-yl)-1,3,4-thiadiazol-2-yl)piperidin-4-yl)-2-(trifluoromethyl)benzamide

ID: ALA4576517

Chembl Id: CHEMBL4576517

PubChem CID: 155553830

Max Phase: Preclinical

Molecular Formula: C20H20F4N6OS

Molecular Weight: 468.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)s2)CC1

Standard InChI:  InChI=1S/C20H20F4N6OS/c1-28(18(31)14-4-3-12(21)11-15(14)20(22,23)24)13-6-9-30(10-7-13)19-27-26-17(32-19)16-5-8-25-29(16)2/h3-5,8,11,13H,6-7,9-10H2,1-2H3

Standard InChI Key:  DRKJSYRXWPMRJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4576517

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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: 468.48

Molecular Weight (Monoisotopic): 468.1355

AlogP: 3.84

#Rotatable Bonds: 4

Polar Surface Area: 67.15

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.34

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -2.13

References

1. Song S, Jiang J, Zhao L, Wang Q, Lu W, Zheng C, Zhang J, Ma H, Tian S, Zheng J, Luo L, Li Y, Yang ZJ, Zhang X..  (2019)  Structural optimization on a virtual screening hit of smoothened receptor.,  172  [PMID:30939349] [10.1016/j.ejmech.2019.03.057]

Source

Source(1):

• Scientific Literature