| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA8163
Max Phase: Preclinical
Molecular Formula: C20H13I2N3O2
Molecular Weight: 581.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)c2cc(Nc3ccc(I)cc3)c(Nc3ccc(I)cc3)cc21
Standard InChI: InChI=1S/C20H13I2N3O2/c21-11-1-5-13(6-2-11)23-17-9-15-16(20(27)25-19(15)26)10-18(17)24-14-7-3-12(22)4-8-14/h1-10,23-24H,(H,25,26,27)
Standard InChI Key: PZKMVVUAVPOFPD-UHFFFAOYSA-N
Associated Targets(Human)
Epidermal growth factor receptor erbB1 33727 Activities
Protein kinase C (PKC) 1010 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
cAMP-dependent protein kinase alpha-catalytic subunit 26 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 581.15 | Molecular Weight (Monoisotopic): 580.9097 | AlogP: 5.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.73 | CX Basic pKa: | CX LogP: 5.43 | CX LogD: 5.41 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.29 | Np Likeness Score: -0.66 |
References
| 1. Trinks U, Buchdunger E, Furet P, Kump W, Mett H, Meyer T, Müller M, Regenass U, Rihs G, Lydon N.. (1994) Dianilinophthalimides: potent and selective, ATP-competitive inhibitors of the EGF-receptor protein tyrosine kinase., 37 (7): [PMID:8151612] [10.1021/jm00033a019] |
Source
Source(1):