2-(5-chloro-1-((diethylamino)methyl)-2-oxoindolin-3-ylidene)-N-phenylhydrazinecarbothioamide

ID: ALA2296649

Chembl Id: CHEMBL2296649

PubChem CID: 136241579

Max Phase: Preclinical

Molecular Formula: C20H22ClN5OS

Molecular Weight: 415.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CN1C(=O)/C(=N/NC(=S)Nc2ccccc2)c2cc(Cl)ccc21

Standard InChI:  InChI=1S/C20H22ClN5OS/c1-3-25(4-2)13-26-17-11-10-14(21)12-16(17)18(19(26)27)23-24-20(28)22-15-8-6-5-7-9-15/h5-12H,3-4,13H2,1-2H3,(H2,22,24,28)/b23-18+

Standard InChI Key:  JWEGCSWBXNDCIX-PTGBLXJZSA-N

Alternative Forms

1. Parent:

   

   ALA2296649

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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: 415.95

Molecular Weight (Monoisotopic): 415.1234

AlogP: 3.68

#Rotatable Bonds: 6

Polar Surface Area: 59.97

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.11

CX Basic pKa: 6.68

CX LogP: 4.48

CX LogD: 4.41

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -2.08

References

1. Karki SS, Kulkarni AA, Kumar S, Veliyath SK, De Clercq E, Balzarini J..  (2013)  Synthesis and biological evaluation of 2-(5-substituted-1-((diethylamino)methyl)-2-oxoindolin-3-ylidene)-N-substituted-hydrazinecarbothioamides.,  22  (4): [PMID:32214762] [10.1007/s00044-012-0184-x]

Source

Source(1):

• Scientific Literature