N-(5-chlorothiazol-2-yl)-4-(5,6-dichloropyridin-3-yl)piperazine-1-carboxamide

ID: ALA4777866

Chembl Id: CHEMBL4777866

PubChem CID: 162644158

Max Phase: Preclinical

Molecular Formula: C13H12Cl3N5OS

Molecular Weight: 392.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ncc(Cl)s1)N1CCN(c2cnc(Cl)c(Cl)c2)CC1

Standard InChI:  InChI=1S/C13H12Cl3N5OS/c14-9-5-8(6-17-11(9)16)20-1-3-21(4-2-20)13(22)19-12-18-7-10(15)23-12/h5-7H,1-4H2,(H,18,19,22)

Standard InChI Key:  RBHIWEJLJQXJSA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777866

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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: 392.70

Molecular Weight (Monoisotopic): 390.9828

AlogP: 3.85

#Rotatable Bonds: 2

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.78

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -2.15

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