1-(((5-butyl-4-oxothiazolidin-2-ylidene)hydrazono)methyl)naphthalen-2-yl 4-ethoxybenzenesulfonate

ID: ALA3896792

Chembl Id: CHEMBL3896792

PubChem CID: 135437582

Max Phase: Preclinical

Molecular Formula: C26H27N3O5S2

Molecular Weight: 525.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC1S/C(=N/N=C/c2c(OS(=O)(=O)c3ccc(OCC)cc3)ccc3ccccc23)NC1=O

Standard InChI:  InChI=1S/C26H27N3O5S2/c1-3-5-10-24-25(30)28-26(35-24)29-27-17-22-21-9-7-6-8-18(21)11-16-23(22)34-36(31,32)20-14-12-19(13-15-20)33-4-2/h6-9,11-17,24H,3-5,10H2,1-2H3,(H,28,29,30)/b27-17+

Standard InChI Key:  GXPBRVXJTCFUET-WPWMEQJKSA-N

Alternative Forms

1. Parent:

   

   ALA3896792

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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: 525.65

Molecular Weight (Monoisotopic): 525.1392

AlogP: 5.12

#Rotatable Bonds: 10

Polar Surface Area: 106.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.78

CX Basic pKa: ┄

CX LogP: 5.86

CX LogD: 5.71

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -1.00

References

1. Kondengaden SM, Luo LF, Huang K, Zhu M, Zang L, Bataba E, Wang R, Luo C, Wang B, Li KK, Wang PG..  (2016)  Discovery of novel small molecule inhibitors of lysine methyltransferase G9a and their mechanism in leukemia cell lines.,  122  [PMID:27393948] [10.1016/j.ejmech.2016.06.028]

Source

Source(1):

• Scientific Literature