ID: ALA3249580
Chembl Id: CHEMBL3249580
PubChem CID: 90673824
Max Phase: Preclinical
Molecular Formula: C14H14INO2
Molecular Weight: 227.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: I.NC1Cc2cc(O)c(O)cc2-c2ccccc21
Standard InChI: InChI=1S/C14H13NO2.HI/c15-12-5-8-6-13(16)14(17)7-11(8)9-3-1-2-4-10(9)12;/h1-4,6-7,12,16-17H,5,15H2;1H
Standard InChI Key: FMNXLJAJIQZXPU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 227.26 | Molecular Weight (Monoisotopic): 227.0946 | AlogP: 2.32 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 66.48 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.82 | CX Basic pKa: 9.10 | CX LogP: 1.45 | CX LogD: 0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.60 | Np Likeness Score: 0.78 |
| 1. Nichols DE, Toth JE, Kohli JD, Kotake CK.. (1978) 2,3-Dihydroxy-9-amino-9,10-dihydrophenanthrene, a rigid congener of dopamine and isoapomorphine., 21 (4): [PMID:650669] [10.1021/jm00202a017] |
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