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

ID: ALA2296655

Chembl Id: CHEMBL2296655

PubChem CID: 1545677

Max Phase: Preclinical

Molecular Formula: C14H19N5OS

Molecular Weight: 305.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CN1C(=O)/C(=N/NC(N)=S)c2ccccc21

Standard InChI:  InChI=1S/C14H19N5OS/c1-3-18(4-2)9-19-11-8-6-5-7-10(11)12(13(19)20)16-17-14(15)21/h5-8H,3-4,9H2,1-2H3,(H3,15,17,21)/b16-12+

Standard InChI Key:  UIOZUNJOVSPBME-FOWTUZBSSA-N

Alternative Forms

1. Parent:

   

   ALA2296655

   [1-(Diethylaminomethyl)-2-hydroxyindol-3-yl]iminothiourea

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: 305.41

Molecular Weight (Monoisotopic): 305.1310

AlogP: 0.87

#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: 6.73

CX LogP: 1.64

CX LogD: 1.55

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.62

Np Likeness Score: -1.91

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