2-(1-((diethylamino)methyl)-2-oxoindolin-3-ylidene)-N-(4-methoxyphenyl)hydrazinecarbothioamide

ID: ALA2296647

Chembl Id: CHEMBL2296647

PubChem CID: 136240224

Max Phase: Preclinical

Molecular Formula: C21H25N5O2S

Molecular Weight: 411.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CN1C(=O)/C(=N/NC(=S)Nc2ccc(OC)cc2)c2ccccc21

Standard InChI:  InChI=1S/C21H25N5O2S/c1-4-25(5-2)14-26-18-9-7-6-8-17(18)19(20(26)27)23-24-21(29)22-15-10-12-16(28-3)13-11-15/h6-13H,4-5,14H2,1-3H3,(H2,22,24,29)/b23-19+

Standard InChI Key:  RWYMYFVREICYQP-FCDQGJHFSA-N

Alternative Forms

1. Parent:

   

   ALA2296647

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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: 411.53

Molecular Weight (Monoisotopic): 411.1729

AlogP: 3.03

#Rotatable Bonds: 7

Polar Surface Area: 69.20

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.11

CX Basic pKa: 6.73

CX LogP: 3.72

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.83

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