(S)-2-methoxy-N-(2-((2-((1-(4-methoxyphenyl)ethyl)amino)-2-oxoethyl)thio)benzo[d]thiazol-6-yl)-3-methyl-4-(2-morpholinoethoxy)benzamide

ID: ALA4878402

PubChem CID: 164627787

Max Phase: Preclinical

Molecular Formula: C33H38N4O6S2

Molecular Weight: 650.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([C@H](C)NC(=O)CSc2nc3ccc(NC(=O)c4ccc(OCCN5CCOCC5)c(C)c4OC)cc3s2)cc1

Standard InChI:  InChI=1S/C33H38N4O6S2/c1-21-28(43-18-15-37-13-16-42-17-14-37)12-10-26(31(21)41-4)32(39)35-24-7-11-27-29(19-24)45-33(36-27)44-20-30(38)34-22(2)23-5-8-25(40-3)9-6-23/h5-12,19,22H,13-18,20H2,1-4H3,(H,34,38)(H,35,39)/t22-/m0/s1

Standard InChI Key:  NTFBXCAMUASLBS-QFIPXVFZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878402

   ---

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: 650.82

Molecular Weight (Monoisotopic): 650.2233

AlogP: 5.55

#Rotatable Bonds: 13

Polar Surface Area: 111.25

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.48

CX Basic pKa: 6.36

CX LogP: 5.08

CX LogD: 5.04

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: -1.90

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