3-methyl-N-(2-(2-oxo-2-((S)-1-phenylethylamino)ethylthio)benzo[d]thiazol-6-yl)-4-((R)-pentan-2-yloxy)benzamide

ID: ALA4869871

PubChem CID: 164625213

Max Phase: Preclinical

Molecular Formula: C30H33N3O3S2

Molecular Weight: 547.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC[C@@H](C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1C

Standard InChI:  InChI=1S/C30H33N3O3S2/c1-5-9-20(3)36-26-15-12-23(16-19(26)2)29(35)32-24-13-14-25-27(17-24)38-30(33-25)37-18-28(34)31-21(4)22-10-7-6-8-11-22/h6-8,10-17,20-21H,5,9,18H2,1-4H3,(H,31,34)(H,32,35)/t20-,21+/m1/s1

Standard InChI Key:  NJQONGHAIYGHFF-RTWAWAEBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4869871

   ---

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: 547.75

Molecular Weight (Monoisotopic): 547.1963

AlogP: 7.39

#Rotatable Bonds: 11

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.64

CX Basic pKa: 1.07

CX LogP: 7.34

CX LogD: 7.34

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -1.93

References

1. Gao D, Jin N, Fu Y, Zhu Y, Wang Y, Wang T, Chen Y, Zhang M, Xiao Q, Huang M, Li Y..  (2021)  Rational drug design of benzothiazole-based derivatives as potent signal transducer and activator of transcription 3 (STAT3) signaling pathway inhibitors.,  216  [PMID:33689932] [10.1016/j.ejmech.2021.113333]

Source

Source(1):

• Scientific Literature