N-(5-chloro-4-ethyl-thiazol-2-yl)-4-[(2R)-4-isopropylpiperazine-2-carbonyl]piperazine-1-carboxamide

ID: ALA3769984

Chembl Id: CHEMBL3769984

PubChem CID: 127025093

Max Phase: Preclinical

Molecular Formula: C18H29ClN6O2S

Molecular Weight: 428.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)C)CCN3)CC2)sc1Cl

Standard InChI:  InChI=1S/C18H29ClN6O2S/c1-4-13-15(19)28-17(21-13)22-18(27)24-9-7-23(8-10-24)16(26)14-11-25(12(2)3)6-5-20-14/h12,14,20H,4-11H2,1-3H3,(H,21,22,27)/t14-/m1/s1

Standard InChI Key:  QHNQNHWPTGSAQP-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA3769984

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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: 428.99

Molecular Weight (Monoisotopic): 428.1761

AlogP: 1.72

#Rotatable Bonds: 4

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: 7.71

CX Basic pKa: 8.63

CX LogP: 0.68

CX LogD: 0.40

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -1.62

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