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ID: ALA3394696
Max Phase: Preclinical
Molecular Formula: C21H19FN6O2S
Molecular Weight: 438.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-n2cnn(C(C)c3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccccn1
Standard InChI: InChI=1S/C21H19FN6O2S/c1-13-18(19(29)24-11-17-5-3-4-10-23-17)31-20(26-13)27-12-25-28(21(27)30)14(2)15-6-8-16(22)9-7-15/h3-10,12,14H,11H2,1-2H3,(H,24,29)
Standard InChI Key: BQZCMVMHOYRQFV-UHFFFAOYSA-N
Associated Targets(Human)
Acyl-CoA desaturase 1011 Activities
Associated Targets(non-human)
Acyl-CoA desaturase 1 352 Activities
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Liver microsome 4459 Activities
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Fatty acid desaturase 2 39 Activities
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Fatty acid desaturase 1 136 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: 438.49 | Molecular Weight (Monoisotopic): 438.1274 | AlogP: 2.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.91 | CX Basic pKa: 4.14 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -2.14 |
References
| 1. Sun S, Zhang Z, Pokrovskaia N, Chowdhury S, Jia Q, Chang E, Khakh K, Kwan R, McLaren DG, Radomski CC, Ratkay LG, Fu J, Dales NA, Winther MD.. (2015) Discovery of triazolone derivatives as novel, potent stearoyl-CoA desaturase-1 (SCD1) inhibitors., 23 (3): [PMID:25555732] [10.1016/j.bmc.2014.12.014] |
Source
Source(1):