N-((3,5-difluoropyridin-2-yl)methyl)-2-(4-(8-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl)thiazole-5-carboxamide

ID: ALA4852159

PubChem CID: 164617361

Max Phase: Preclinical

Molecular Formula: C25H27F2N5O2S

Molecular Weight: 499.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2c1CN(C1CCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC1)CC2

Standard InChI:  InChI=1S/C25H27F2N5O2S/c1-34-22-4-2-3-16-5-8-32(15-19(16)22)18-6-9-31(10-7-18)25-30-14-23(35-25)24(33)29-13-21-20(27)11-17(26)12-28-21/h2-4,11-12,14,18H,5-10,13,15H2,1H3,(H,29,33)

Standard InChI Key:  YBUVVPDQNUYGOE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4852159

   ---

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: 499.59

Molecular Weight (Monoisotopic): 499.1854

AlogP: 3.78

#Rotatable Bonds: 6

Polar Surface Area: 70.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.88

CX Basic pKa: 7.80

CX LogP: 3.14

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: -1.37

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