3-Cyano-N-(2-((2-oxo-2-(((S)-1-phenylethyl)amino)ethyl)thio)benzo[d]thiazol-6-yl)-4-(pentan-2-yloxy)benzamide

ID: ALA4869347

PubChem CID: 164622367

Max Phase: Preclinical

Molecular Formula: C30H30N4O3S2

Molecular Weight: 558.73

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H30N4O3S2/c1-4-8-19(2)37-26-14-11-22(15-23(26)17-31)29(36)33-24-12-13-25-27(16-24)39-30(34-25)38-18-28(35)32-20(3)21-9-6-5-7-10-21/h5-7,9-16,19-20H,4,8,18H2,1-3H3,(H,32,35)(H,33,36)/t19?,20-/m0/s1

Standard InChI Key:  XSQYHNATIRQGJP-ANYOKISRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4869347

   ---

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: 558.73

Molecular Weight (Monoisotopic): 558.1759

AlogP: 6.96

#Rotatable Bonds: 11

Polar Surface Area: 104.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.56

CX Basic pKa: 1.07

CX LogP: 6.68

CX LogD: 6.68

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -2.05

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