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ID: ALA3360409
Chembl Id: CHEMBL3360409
PubChem CID: 71811891
Max Phase: Preclinical
Molecular Formula: C18H16Cl2N2O3
Molecular Weight: 379.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
Standard InChI: InChI=1S/C18H16Cl2N2O3/c1-22(2)11-5-3-10(4-6-11)14(23)9-18(25)15-12(19)7-8-13(20)16(15)21-17(18)24/h3-8,25H,9H2,1-2H3,(H,21,24)
Standard InChI Key: VOCLXCQELMHFCI-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
Molecular Weight: 379.24 | Molecular Weight (Monoisotopic): 378.0538 | AlogP: 3.47 | #Rotatable Bonds: 4 |
Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.91 | CX Basic pKa: 3.38 | CX LogP: 3.22 | CX LogD: 3.22 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -0.41 |
1. Tosso PN, Kong Y, Scher L, Cummins R, Schneider J, Rahim S, Holman KT, Toretsky J, Wang K, Üren A, Brown ML.. (2014) Synthesis and structure-activity relationship studies of small molecule disruptors of EWS-FLI1 interactions in Ewing's sarcoma., 57 (24): [PMID:25432018] [10.1021/jm501372p] |
Source(1):