(Z)-1-((3-hydroxynaphthalen-2-yl)methyl)-3-(1-(4-methoxybenzyl)-2-oxoindolin-3-ylidene)thiocarbamide

ID: ALA4174072

Chembl Id: CHEMBL4174072

PubChem CID: 145951239

Max Phase: Preclinical

Molecular Formula: C28H23N3O3S

Molecular Weight: 481.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2C(=O)/C(=N\C(=S)NCc3cc4ccccc4cc3O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C28H23N3O3S/c1-34-22-12-10-18(11-13-22)17-31-24-9-5-4-8-23(24)26(27(31)33)30-28(35)29-16-21-14-19-6-2-3-7-20(19)15-25(21)32/h2-15,32H,16-17H2,1H3,(H,29,35)/b30-26-

Standard InChI Key:  ZYMZQHMSNAYCEI-BXVZCJGGSA-N

Alternative Forms

1. Parent:

   

   ALA4174072

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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: 481.58

Molecular Weight (Monoisotopic): 481.1460

AlogP: 4.96

#Rotatable Bonds: 5

Polar Surface Area: 74.16

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: 5.12

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -0.81

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