2-(3-((2,2-difluorocyclopropyl)methoxy)-1,4'-bipiperidin-1'-yl)-N-((3,5-difluoropyridin-2-yl)methyl)thiazole-5-carboxamide

ID: ALA4876214

PubChem CID: 156735115

Max Phase: Preclinical

Molecular Formula: C24H29F4N5O2S

Molecular Weight: 527.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC(OCC4CC4(F)F)C3)CC2)s1

Standard InChI:  InChI=1S/C24H29F4N5O2S/c25-16-8-19(26)20(29-10-16)11-30-22(34)21-12-31-23(36-21)32-6-3-17(4-7-32)33-5-1-2-18(13-33)35-14-15-9-24(15,27)28/h8,10,12,15,17-18H,1-7,9,11,13-14H2,(H,30,34)

Standard InChI Key:  YAJMPZFDYPOFQB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876214

   ---

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: 527.59

Molecular Weight (Monoisotopic): 527.1978

AlogP: 3.85

#Rotatable Bonds: 8

Polar Surface Area: 70.59

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.88

CX Basic pKa: 8.63

CX LogP: 2.59

CX LogD: 1.34

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.53

Np Likeness Score: -1.32

References

1. Sabnis RW..  (2021)  Novel Substituted Heterocyclic Carboxamides as Adrenoreceptor ADRAC2 Inhibitors for Treating Diseases.,  12  (9.0): [PMID:34531943] [10.1021/acsmedchemlett.1c00423]

Source

Source(1):

• Scientific Literature