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

ID: ALA2296653

Chembl Id: CHEMBL2296653

PubChem CID: 136245016

Max Phase: Preclinical

Molecular Formula: C14H18ClN5OS

Molecular Weight: 339.85

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H18ClN5OS/c1-3-19(4-2)8-20-11-6-5-9(15)7-10(11)12(13(20)21)17-18-14(16)22/h5-7H,3-4,8H2,1-2H3,(H3,16,18,22)/b17-12+

Standard InChI Key:  ZWJLEHOINLYTTP-SFQUDFHCSA-N

Alternative Forms

1. Parent:

   

   ALA2296653

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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: 339.85

Molecular Weight (Monoisotopic): 339.0921

AlogP: 1.52

#Rotatable Bonds: 5

Polar Surface Area: 73.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.49

CX Basic pKa: 6.68

CX LogP: 2.24

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.63

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