(E)-1-((3-hydroxynaphthalen-2-yl)methyl)-3-(1-(4-methoxyphenyl)-2-oxoindolin-3-ylidene)thiocarbamide

ID: ALA4175518

Chembl Id: CHEMBL4175518

PubChem CID: 145951970

Max Phase: Preclinical

Molecular Formula: C27H21N3O3S

Molecular Weight: 467.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N2C(=O)/C(=N/C(=S)NCc3cc4ccccc4cc3O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C27H21N3O3S/c1-33-21-12-10-20(11-13-21)30-23-9-5-4-8-22(23)25(26(30)32)29-27(34)28-16-19-14-17-6-2-3-7-18(17)15-24(19)31/h2-15,31H,16H2,1H3,(H,28,34)/b29-25+

Standard InChI Key:  JIMWBORPLXBPBJ-XLVZBRSZSA-N

Alternative Forms

1. Parent:

   

   ALA4175518

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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: 467.55

Molecular Weight (Monoisotopic): 467.1304

AlogP: 5.10

#Rotatable Bonds: 4

Polar Surface Area: 74.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.00

CX Basic pKa:

CX LogP: 5.06

CX LogD: 5.04

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.72

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