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

ID: ALA3769610

Chembl Id: CHEMBL3769610

PubChem CID: 127025086

Max Phase: Preclinical

Molecular Formula: C19H31ClN6O2S

Molecular Weight: 443.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1nc(NC(=O)N2CCN(C(=O)[C@H]3CN(C(C)C)CCN3)CC2)sc1Cl

Standard InChI:  InChI=1S/C19H31ClN6O2S/c1-12(2)15-16(20)29-18(22-15)23-19(28)25-9-7-24(8-10-25)17(27)14-11-26(13(3)4)6-5-21-14/h12-14,21H,5-11H2,1-4H3,(H,22,23,28)/t14-/m1/s1

Standard InChI Key:  QMBSPXRWKXXGQQ-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA3769610

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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: 443.02

Molecular Weight (Monoisotopic): 442.1918

AlogP: 2.28

#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: 1.22

CX LogD: 0.95

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -1.47

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