2-(3-(benzo[d]thiazol-2-yl)piperidin-1-yl)-N-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

ID: ALA3621954

Chembl Id: CHEMBL3621954

Cas Number: 956571-77-0

PubChem CID: 16358423

Max Phase: Preclinical

Molecular Formula: C25H27N5OS

Molecular Weight: 445.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCCC(c2nc3ccccc3s2)C1

Standard InChI:  InChI=1S/C25H27N5OS/c1-17-24(18(2)30(28-17)20-10-4-3-5-11-20)27-23(31)16-29-14-8-9-19(15-29)25-26-21-12-6-7-13-22(21)32-25/h3-7,10-13,19H,8-9,14-16H2,1-2H3,(H,27,31)

Standard InChI Key:  JKGGFVABTBFVOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3621954

   2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 445.59

Molecular Weight (Monoisotopic): 445.1936

AlogP: 4.92

#Rotatable Bonds: 5

Polar Surface Area: 63.05

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: 6.79

CX LogP: 4.21

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -2.33

References

1. Rognan D.  (2015)  Rational design of proteinprotein interaction inhibitors,  6  (1): [10.1039/C4MD00328D]

Source

Source(1):

• Scientific Literature