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

ID: ALA4878875

PubChem CID: 156735109

Max Phase: Preclinical

Molecular Formula: C25H33F2N5O2S

Molecular Weight: 505.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC(COC4CCC4)C3)CC2)s1

Standard InChI:  InChI=1S/C25H33F2N5O2S/c26-18-11-21(27)22(28-12-18)13-29-24(33)23-14-30-25(35-23)31-9-6-19(7-10-31)32-8-2-3-17(15-32)16-34-20-4-1-5-20/h11-12,14,17,19-20H,1-10,13,15-16H2,(H,29,33)

Standard InChI Key:  KMNWWCLNNWZFIT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878875

   ---

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: 505.64

Molecular Weight (Monoisotopic): 505.2323

AlogP: 4.00

#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: 9.15

CX LogP: 2.91

CX LogD: 1.15

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: -1.50

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