ID: ALA3229237
Chembl Id: CHEMBL3229237
PubChem CID: 12542047
Max Phase: Preclinical
Molecular Formula: C12H19IN2
Molecular Weight: 318.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)Cc1ccc(CN(C)C)c([125I])c1
Standard InChI: InChI=1S/C12H19IN2/c1-14(2)8-10-5-6-11(9-15(3)4)12(13)7-10/h5-7H,8-9H2,1-4H3/i13-2
Standard InChI Key: QZMCMXUKHQBTSA-QBRXFKMYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 318.20 | Molecular Weight (Monoisotopic): 318.0593 | AlogP: 2.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.63 | CX LogP: 2.78 | CX LogD: 1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.79 | Np Likeness Score: -1.01 |
| 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] |
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