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

ID: ALA4163798

PubChem CID: 145958042

Max Phase: Preclinical

Molecular Formula: C26H18ClN3O2S

Molecular Weight: 471.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc2N1c1ccccc1Cl

Standard InChI:  InChI=1S/C26H18ClN3O2S/c27-20-10-4-6-12-22(20)30-21-11-5-3-9-19(21)24(25(30)32)29-26(33)28-15-18-13-16-7-1-2-8-17(16)14-23(18)31/h1-14,31H,15H2,(H,28,33)/b29-24-

Standard InChI Key:  ATLNZYKOZFFGQB-OLFWJLLRSA-N

Molfile:  

     RDKit          2D

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   41.5611  -11.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   42.8355  -12.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1727  -13.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   44.6094  -11.3154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4163798

   ---

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: 471.97

Molecular Weight (Monoisotopic): 471.0808

AlogP: 5.74

#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: 5.82

CX LogD: 5.81

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

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