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ID: ALA3287184
Max Phase: Preclinical
Molecular Formula: C17H16N2O2
Molecular Weight: 280.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1cncc(-c2ccc3c(c2)CCN3C(C)=O)c1
Standard InChI: InChI=1S/C17H16N2O2/c1-11(20)15-8-16(10-18-9-15)13-3-4-17-14(7-13)5-6-19(17)12(2)21/h3-4,7-10H,5-6H2,1-2H3
Standard InChI Key: FASXHQPWXOIXNU-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 11B2 2325 Activities
Cytochrome P450 11B1 1750 Activities
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Cytochrome P450 17A1 3627 Activities
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Cytochrome P450 19A1 6099 Activities
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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: 280.33 | Molecular Weight (Monoisotopic): 280.1212 | AlogP: 2.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.45 | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.17 |
References
| 1. Yin L, Hu Q, Emmerich J, Lo MM, Metzger E, Ali A, Hartmann RW.. (2014) Novel pyridyl- or isoquinolinyl-substituted indolines and indoles as potent and selective aldosterone synthase inhibitors., 57 (12): [PMID:24899257] [10.1021/jm500140c] |
Source
Source(1):