(Z)-1-(1-benzoyl-2-oxoindolin-3-ylidene)-3-((3-hydroxynaphthalene-2-yl)methyl)thiocarbamide

ID: ALA4163792

Chembl Id: CHEMBL4163792

PubChem CID: 145963315

Max Phase: Preclinical

Molecular Formula: C27H19N3O3S

Molecular Weight: 465.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C27H19N3O3S/c31-23-15-19-11-5-4-10-18(19)14-20(23)16-28-27(34)29-24-21-12-6-7-13-22(21)30(26(24)33)25(32)17-8-2-1-3-9-17/h1-15,31H,16H2,(H,28,34)/b29-24-

Standard InChI Key:  HANSKDOIKKLXTL-OLFWJLLRSA-N

Alternative Forms

1. Parent:

   

   ALA4163792

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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

Calculated Properties

Molecular Weight: 465.53

Molecular Weight (Monoisotopic): 465.1147

AlogP: 4.60

#Rotatable Bonds: 3

Polar Surface Area: 82.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 5.17

CX LogD: 5.16

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -0.68

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