4-[(2R)-4-tert-Butylpiperazine-2-carbonyl]-N-(5-chloro-4-cyclopropyl-thiazol-2-yl)piperazine-1-carboxamide

ID: ALA3770819

Chembl Id: CHEMBL3770819

PubChem CID: 127025087

Max Phase: Preclinical

Molecular Formula: C20H31ClN6O2S

Molecular Weight: 455.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3nc(C4CC4)c(Cl)s3)CC2)C1

Standard InChI:  InChI=1S/C20H31ClN6O2S/c1-20(2,3)27-7-6-22-14(12-27)17(28)25-8-10-26(11-9-25)19(29)24-18-23-15(13-4-5-13)16(21)30-18/h13-14,22H,4-12H2,1-3H3,(H,23,24,29)/t14-/m1/s1

Standard InChI Key:  LQRXWKXOFIJSEI-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA3770819

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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: 455.03

Molecular Weight (Monoisotopic): 454.1918

AlogP: 2.42

#Rotatable Bonds: 3

Polar Surface Area: 80.81

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.74

CX Basic pKa: 8.85

CX LogP: 0.86

CX LogD: 0.56

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.73

Np Likeness Score: -1.34

References

1. Cumming JG, MacFaul PA, Leach AG.  (2015)  Novel N-thiazolyl piperazine-1-carboxamide CCR2 antagonists investigation of an unexpected reaction with glutathione,  6  (12): [10.1039/C5MD00362H]

Source

Source(1):

• Scientific Literature