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

ID: ALA4870012

PubChem CID: 141483851

Max Phase: Preclinical

Molecular Formula: C31H35N3O5S2

Molecular Weight: 593.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4O)sc3c2)c(OC)c1C

Standard InChI:  InChI=1S/C31H35N3O5S2/c1-6-9-18(2)39-26-15-13-23(29(38-5)19(26)3)30(37)33-21-12-14-24-27(16-21)41-31(34-24)40-17-28(36)32-20(4)22-10-7-8-11-25(22)35/h7-8,10-16,18,20,35H,6,9,17H2,1-5H3,(H,32,36)(H,33,37)/t18?,20-/m0/s1

Standard InChI Key:  ZMBLDNMCCXVNJH-IJHRGXPZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870012

   ---

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: 593.77

Molecular Weight (Monoisotopic): 593.2018

AlogP: 7.11

#Rotatable Bonds: 12

Polar Surface Area: 109.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.20

CX Basic pKa: 1.07

CX LogP: 6.88

CX LogD: 6.87

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -1.50

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