2-(2-(Cyclopropanecarboxamido)pyridin-4-yl)-4-(3-(1-(4-fluorobenzyl)piperidin-4-yl)propoxy)thiazole-5-carboxamide

ID: ALA4747992

Chembl Id: CHEMBL4747992

PubChem CID: 156165678

Max Phase: Preclinical

Molecular Formula: C28H32FN5O3S

Molecular Weight: 537.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCC1CCN(Cc2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C28H32FN5O3S/c29-22-7-3-19(4-8-22)17-34-13-10-18(11-14-34)2-1-15-37-27-24(25(30)35)38-28(33-27)21-9-12-31-23(16-21)32-26(36)20-5-6-20/h3-4,7-9,12,16,18,20H,1-2,5-6,10-11,13-15,17H2,(H2,30,35)(H,31,32,36)

Standard InChI Key:  LQLBWZJHRARWDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4747992

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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: 537.66

Molecular Weight (Monoisotopic): 537.2210

AlogP: 4.86

#Rotatable Bonds: 11

Polar Surface Area: 110.44

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.88

CX Basic pKa: 8.51

CX LogP: 4.64

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.66

References

1. Jiang X,Wang Y,Liu C,Xing C,Wang Y,Lyu W,Wang S,Li Q,Chen T,Chen Y,Feng F,Liu W,Sun H.  (2021)  Discovery of potent glycogen synthase kinase 3/cholinesterase inhibitors with neuroprotection as potential therapeutic agent for Alzheimer's disease.,  30  [PMID:33340937] [10.1016/j.bmc.2020.115940]

Source

Source(1):

• Scientific Literature