ethyl 2-((2-hydroxynaphthalen-1-yl)methyleneamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ID: ALA2259997

Chembl Id: CHEMBL2259997

PubChem CID: 135895200

Max Phase: Preclinical

Molecular Formula: C23H23NO3S

Molecular Weight: 393.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(/N=C/c2c(O)ccc3ccccc23)sc2c1CCCCC2

Standard InChI:  InChI=1S/C23H23NO3S/c1-2-27-23(26)21-17-10-4-3-5-11-20(17)28-22(21)24-14-18-16-9-7-6-8-15(16)12-13-19(18)25/h6-9,12-14,25H,2-5,10-11H2,1H3/b24-14+

Standard InChI Key:  CITUOMGJPZYHIM-ZVHZXABRSA-N

Alternative Forms

1. Parent:

   

   ALA2259997

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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: 393.51

Molecular Weight (Monoisotopic): 393.1399

AlogP: 5.80

#Rotatable Bonds: 4

Polar Surface Area: 58.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.63

CX Basic pKa: ┄

CX LogP: 6.87

CX LogD: 6.84

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: -1.00

References

1. Altundas A, Sar N, Colak N, Ogutcu H.  (2010)  Synthesis and biological activity of new cycloalkylthiophene-Schiff bases and their Cr(III) and Zn(II) complexes,  19  (6): [10.1007/s00044-009-9214-8]

Source

Source(1):

• Scientific Literature