3-(4-benzylpiperazin-1-yl)-N-(4-phenylthiazol-2-yl)propanamide

ID: ALA4467327

Chembl Id: CHEMBL4467327

Cas Number: 1357471-57-8

PubChem CID: 71542350

Max Phase: Preclinical

Molecular Formula: C23H26N4OS

Molecular Weight: 406.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1nc(-c2ccccc2)cs1

Standard InChI:  InChI=1S/C23H26N4OS/c28-22(25-23-24-21(18-29-23)20-9-5-2-6-10-20)11-12-26-13-15-27(16-14-26)17-19-7-3-1-4-8-19/h1-10,18H,11-17H2,(H,24,25,28)

Standard InChI Key:  DTIQJBUDKQVBLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4467327

   3-(4-Benzylpiperazin-1-yl)-N-(4-phenylthiazol-2-yl)propanamide

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: 406.56

Molecular Weight (Monoisotopic): 406.1827

AlogP: 3.96

#Rotatable Bonds: 7

Polar Surface Area: 48.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.22

CX Basic pKa: 7.60

CX LogP: 3.75

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.97

References

1. Chen L, Chen H, Chen P, Zhang W, Wu C, Sun C, Luo W, Zheng L, Liu Z, Liang G..  (2019)  Development of 2-amino-4-phenylthiazole analogues to disrupt myeloid differentiation factor 88 and prevent inflammatory responses in acute lung injury.,  161  [PMID:30342423] [10.1016/j.ejmech.2018.09.068]

2. Chen T, Zhu G, Meng X, Zhang X..  (2020)  Recent developments of small molecules with anti-inflammatory activities for the treatment of acute lung injury.,  207  [PMID:32916382] [10.1016/j.ejmech.2020.112660]

Source

Source(1):

• Scientific Literature