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

ID: ALA4873424

PubChem CID: 141483857

Max Phase: Preclinical

Molecular Formula: C31H35N3O3S2

Molecular Weight: 561.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)c(C)c1C

Standard InChI:  InChI=1S/C31H35N3O3S2/c1-6-10-19(2)37-27-16-14-25(20(3)21(27)4)30(36)33-24-13-15-26-28(17-24)39-31(34-26)38-18-29(35)32-22(5)23-11-8-7-9-12-23/h7-9,11-17,19,22H,6,10,18H2,1-5H3,(H,32,35)(H,33,36)/t19?,22-/m0/s1

Standard InChI Key:  XEYYAMDEXCEHCT-BPARTEKVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873424

   ---

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: 561.77

Molecular Weight (Monoisotopic): 561.2120

AlogP: 7.70

#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: 7.85

CX LogD: 7.85

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: -1.80

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