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ID: ALA3099696
Max Phase: Preclinical
Molecular Formula: C14H13N3
Molecular Weight: 223.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C#N)ccc1[C@H]1CCc2cncn21
Standard InChI: InChI=1S/C14H13N3/c1-10-6-11(7-15)2-4-13(10)14-5-3-12-8-16-9-17(12)14/h2,4,6,8-9,14H,3,5H2,1H3/t14-/m1/s1
Standard InChI Key: LQBBLIGVEXCCQK-CQSZACIVSA-N
Associated Targets(Human)
Cytochrome P450 11B1 1750 Activities
Cytochrome P450 11B2 2325 Activities
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Cytochrome P450 19A1 6099 Activities
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Associated Targets(non-human)
Cytochrome P450 11B1 49 Activities
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Cytochrome P450 11B2 46 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: 223.28 | Molecular Weight (Monoisotopic): 223.1109 | AlogP: 2.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.86 | CX LogP: 2.48 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -0.66 |
References
| 1. Meredith EL, Ksander G, Monovich LG, Papillon JP, Liu Q, Miranda K, Morris P, Rao C, Burgis R, Capparelli M, Hu QY, Singh A, Rigel DF, Jeng AY, Beil M, Fu F, Hu CW, LaSala D.. (2013) Discovery and in Vivo Evaluation of Potent Dual CYP11B2 (Aldosterone Synthase) and CYP11B1 Inhibitors., 4 (12): [PMID:24900631] [10.1021/ml400324c] |
Source
Source(1):