4-(3-chloro-4-methylphenyl)-N-(5-chlorothiazol-2-yl)piperazine-1-carboxamide

ID: ALA4788153

Chembl Id: CHEMBL4788153

PubChem CID: 145420154

Max Phase: Preclinical

Molecular Formula: C15H16Cl2N4OS

Molecular Weight: 371.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(N2CCN(C(=O)Nc3ncc(Cl)s3)CC2)cc1Cl

Standard InChI:  InChI=1S/C15H16Cl2N4OS/c1-10-2-3-11(8-12(10)16)20-4-6-21(7-5-20)15(22)19-14-18-9-13(17)23-14/h2-3,8-9H,4-7H2,1H3,(H,18,19,22)

Standard InChI Key:  CWAFTKVJKWUXNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4788153

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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: 371.29

Molecular Weight (Monoisotopic): 370.0422

AlogP: 4.11

#Rotatable Bonds: 2

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.78

CX Basic pKa: 2.06

CX LogP: 4.29

CX LogD: 4.15

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -2.33

References

1. Nguyen W,Jacobson J,Jarman KE,Blackmore TR,Sabroux HJ,Lewin SR,Purcell DF,Sleebs BE.  (2020)  Optimization of 5-substituted thiazolyl ureas and 6-substituted imidazopyridines as potential HIV-1 latency reversing agents.,  195  [PMID:32251744] [10.1016/j.ejmech.2020.112254]

Source

Source(1):

• Scientific Literature