(Z)-1-((3-hydroxynaphthalen-2-yl)methyl)-3-(2-oxo-1-phenylindolin-3-ylidene)thiocarbamide

ID: ALA4167252

Chembl Id: CHEMBL4167252

PubChem CID: 145953611

Max Phase: Preclinical

Molecular Formula: C26H19N3O2S

Molecular Weight: 437.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1c1ccccc1

Standard InChI:  InChI=1S/C26H19N3O2S/c30-23-15-18-9-5-4-8-17(18)14-19(23)16-27-26(32)28-24-21-12-6-7-13-22(21)29(25(24)31)20-10-2-1-3-11-20/h1-15,30H,16H2,(H,27,32)/b28-24-

Standard InChI Key:  XVYVZHGKBZAHPX-COOPMVRXSA-N

Alternative Forms

1. Parent:

   

   ALA4167252

   ---

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: 437.52

Molecular Weight (Monoisotopic): 437.1198

AlogP: 5.09

#Rotatable Bonds: 3

Polar Surface Area: 64.93

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 5.21

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.73

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