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

ID: ALA4872578

PubChem CID: 164623064

Max Phase: Preclinical

Molecular Formula: C29H30BrN3O3S2

Molecular Weight: 612.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)cc1Br

Standard InChI:  InChI=1S/C29H30BrN3O3S2/c1-4-8-18(2)36-25-14-11-21(15-23(25)30)28(35)32-22-12-13-24-26(16-22)38-29(33-24)37-17-27(34)31-19(3)20-9-6-5-7-10-20/h5-7,9-16,18-19H,4,8,17H2,1-3H3,(H,31,34)(H,32,35)/t18?,19-/m0/s1

Standard InChI Key:  RSPWYXKQBBLGFS-GGYWPGCISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872578

   ---

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: 612.62

Molecular Weight (Monoisotopic): 611.0912

AlogP: 7.85

#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: 13.60

CX Basic pKa: 1.07

CX LogP: 7.59

CX LogD: 7.59

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -1.92

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