(Z)-1-(1-(2-bromoethyl)-2-oxoindolin-3-ylidene)-3-((3-hydroxynaphthalen-2-yl)methyl)thiocarbamide

ID: ALA4160421

Chembl Id: CHEMBL4160421

PubChem CID: 145959902

Max Phase: Preclinical

Molecular Formula: C22H18BrN3O2S

Molecular Weight: 468.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1CCBr

Standard InChI:  InChI=1S/C22H18BrN3O2S/c23-9-10-26-18-8-4-3-7-17(18)20(21(26)28)25-22(29)24-13-16-11-14-5-1-2-6-15(14)12-19(16)27/h1-8,11-12,27H,9-10,13H2,(H,24,29)/b25-20-

Standard InChI Key:  YZYSJBPHILALJQ-QQTULTPQSA-N

Alternative Forms

1. Parent:

   

   ALA4160421

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 468.38

Molecular Weight (Monoisotopic): 467.0303

AlogP: 4.15

#Rotatable Bonds: 4

Polar Surface Area: 64.93

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.00

CX Basic pKa:

CX LogP: 4.41

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -0.80

References

1. Manikandan A, Moharil P, Sathishkumar M, Muñoz-Garay C, Sivakumar A..  (2017)  Therapeutic investigations of novel indoxyl-based indolines: A drug target validation and Structure-Activity Relationship of angiotensin-converting enzyme inhibitors with cardiovascular regulation and thrombolytic potential.,  141  [PMID:29032034] [10.1016/j.ejmech.2017.09.076]

Source

Source(1):

• Scientific Literature