1-Cycloheptylidene-2-(4-(4-iodophenyl)thiazol-2-yl)hydrazine

ID: ALA2036894

Chembl Id: CHEMBL2036894

PubChem CID: 60165696

Max Phase: Preclinical

Molecular Formula: C16H18IN3S

Molecular Weight: 411.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Ic1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1

Standard InChI:  InChI=1S/C16H18IN3S/c17-13-9-7-12(8-10-13)15-11-21-16(18-15)20-19-14-5-3-1-2-4-6-14/h7-11H,1-6H2,(H,18,20)

Standard InChI Key:  OCMSAIFSDNIFEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2036894

   N-(cycloheptylideneamino)-4-(4-iodophenyl)thiazol-2-amine

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: 411.31

Molecular Weight (Monoisotopic): 411.0266

AlogP: 5.54

#Rotatable Bonds: 3

Polar Surface Area: 37.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.34

CX Basic pKa: 4.88

CX LogP: 6.35

CX LogD: 6.34

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.41

Np Likeness Score: -1.95

References

1. Secci D, Bizzarri B, Bolasco A, Carradori S, D'Ascenzio M, Rivanera D, Mari E, Polletta L, Zicari A..  (2012)  Synthesis, anti-Candida activity, and cytotoxicity of new (4-(4-iodophenyl)thiazol-2-yl)hydrazine derivatives.,  53  [PMID:22560629] [10.1016/j.ejmech.2012.04.006]

Source

Source(1):

• Scientific Literature