N-(4-(3,4-dimethoxyphenyl)thiazol-2-yl)-3-(4-(3-nitrobenzyl)piperazin-1-yl)propanamide

ID: ALA4536785

PubChem CID: 154638163

Max Phase: Preclinical

Molecular Formula: C25H29N5O5S

Molecular Weight: 511.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2csc(NC(=O)CCN3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)n2)cc1OC

Standard InChI:  InChI=1S/C25H29N5O5S/c1-34-22-7-6-19(15-23(22)35-2)21-17-36-25(26-21)27-24(31)8-9-28-10-12-29(13-11-28)16-18-4-3-5-20(14-18)30(32)33/h3-7,14-15,17H,8-13,16H2,1-2H3,(H,26,27,31)

Standard InChI Key:  MFTAKTXCZKWNMU-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  30   1  32  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4536785

   ---

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: 511.60

Molecular Weight (Monoisotopic): 511.1889

AlogP: 3.88

#Rotatable Bonds: 10

Polar Surface Area: 110.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.02

CX Basic pKa: 7.10

CX LogP: 3.55

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.98

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