N-((3,5-difluoropyridin-2-yl)methyl)-2-(4-(7-methyl-3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl)thiazole-5-carboxamide

ID: ALA4868807

PubChem CID: 156735204

Max Phase: Preclinical

Molecular Formula: C25H27F2N5OS

Molecular Weight: 483.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)CN(C1CCN(c3ncc(C(=O)NCc4ncc(F)cc4F)s3)CC1)CC2

Standard InChI:  InChI=1S/C25H27F2N5OS/c1-16-2-3-17-4-7-32(15-18(17)10-16)20-5-8-31(9-6-20)25-30-14-23(34-25)24(33)29-13-22-21(27)11-19(26)12-28-22/h2-3,10-12,14,20H,4-9,13,15H2,1H3,(H,29,33)

Standard InChI Key:  KYGWRYJIKUTQPQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4868807

   ---

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: 483.59

Molecular Weight (Monoisotopic): 483.1904

AlogP: 4.08

#Rotatable Bonds: 5

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.88

CX Basic pKa: 8.40

CX LogP: 3.81

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.59

Np Likeness Score: -1.54

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