(S)-2,4-dimethoxy-N-(2-(2-(1-(4-methoxyphenyl)ethylamino)-2-oxoethoxy)benzo[d]thiazol-6-yl)-3-methylbenzamide

ID: ALA4870080

PubChem CID: 164623401

Max Phase: Preclinical

Molecular Formula: C28H29N3O6S

Molecular Weight: 535.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([C@H](C)NC(=O)COc2nc3ccc(NC(=O)c4ccc(OC)c(C)c4OC)cc3s2)cc1

Standard InChI:  InChI=1S/C28H29N3O6S/c1-16-23(35-4)13-11-21(26(16)36-5)27(33)30-19-8-12-22-24(14-19)38-28(31-22)37-15-25(32)29-17(2)18-6-9-20(34-3)10-7-18/h6-14,17H,15H2,1-5H3,(H,29,32)(H,30,33)/t17-/m0/s1

Standard InChI Key:  VWTROQZQJCJGDZ-KRWDZBQOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870080

   ---

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: 535.62

Molecular Weight (Monoisotopic): 535.1777

AlogP: 5.14

#Rotatable Bonds: 10

Polar Surface Area: 108.01

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.85

CX Basic pKa: ┄

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.47

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