N-(4-(4-hydroxy-3-methoxyphenyl)thiazol-2-yl)-3-(4-(3-nitrobenzyl)piperazin-1-yl)propanamide

ID: ALA4577774

Chembl Id: CHEMBL4577774

PubChem CID: 154638944

Max Phase: Preclinical

Molecular Formula: C24H27N5O5S

Molecular Weight: 497.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2csc(NC(=O)CCN3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)n2)ccc1O

Standard InChI:  InChI=1S/C24H27N5O5S/c1-34-22-14-18(5-6-21(22)30)20-16-35-24(25-20)26-23(31)7-8-27-9-11-28(12-10-27)15-17-3-2-4-19(13-17)29(32)33/h2-6,13-14,16,30H,7-12,15H2,1H3,(H,25,26,31)

Standard InChI Key:  UBQIVARJJWYNRS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4577774

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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: 497.58

Molecular Weight (Monoisotopic): 497.1733

AlogP: 3.58

#Rotatable Bonds: 9

Polar Surface Area: 121.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.01

CX Basic pKa: 7.09

CX LogP: 3.39

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -1.81

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]

Source

Source(1):

• Scientific Literature