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2-[125I]Iodo-p-xylylenediamine
ID: ALA3229236
Chembl Id: CHEMBL3229236
PubChem CID: 12542044
Max Phase: Preclinical
Molecular Formula: C8H11IN2
Molecular Weight: 262.09
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NCc1ccc(CN)c([125I])c1
Standard InChI: InChI=1S/C8H11IN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3H,4-5,10-11H2/i9-2
Standard InChI Key: MUAVSPWYUDDQHF-ZRHPLBMLSA-N
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 262.09 | Molecular Weight (Monoisotopic): 261.9967 | AlogP: 1.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.04 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.43 | CX LogP: 1.15 | CX LogD: -2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.79 | Np Likeness Score: -0.33 |
References
| 1. Huang CC, Korn N, Counsell RE.. (1979) Potential organ- or tumor-imaging agents. 18. Radioiodinated diamines and bisquaternaries., 22 (4): [PMID:430482] [10.1021/jm00190a018] |
