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ID: ALA4068580
Max Phase: Preclinical
Molecular Formula: C23H19ClF3N3O2S
Molecular Weight: 457.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCc1cc(Oc2cccc(C(=O)NCc3cc4ccccc4s3)c2)nc(C(F)(F)F)c1
Standard InChI: InChI=1S/C23H18F3N3O2S.ClH/c24-23(25,26)20-8-14(12-27)9-21(29-20)31-17-6-3-5-16(10-17)22(30)28-13-18-11-15-4-1-2-7-19(15)32-18;/h1-11H,12-13,27H2,(H,28,30);1H
Standard InChI Key: ATVYUGGFTFHRQN-UHFFFAOYSA-N
Associated Targets(Human)
Lysyl oxidase homolog 2 834 Activities
Lysyl oxidase 75 Activities
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Associated Targets(non-human)
Lung 1108 Activities
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Plasma 6361 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: 457.48 | Molecular Weight (Monoisotopic): 457.1072 | AlogP: 5.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.24 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.84 | CX LogP: 5.05 | CX LogD: 3.60 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.71 |
References
| 1. Rowbottom MW, Bain G, Calderon I, Lasof T, Lonergan D, Lai A, Huang F, Darlington J, Prodanovich P, Santini AM, King CD, Goulet L, Shannon KE, Ma GL, Nguyen K, MacKenna DA, Evans JF, Hutchinson JH.. (2017) Identification of 4-(Aminomethyl)-6-(trifluoromethyl)-2-(phenoxy)pyridine Derivatives as Potent, Selective, and Orally Efficacious Inhibitors of the Copper-Dependent Amine Oxidase, Lysyl Oxidase-Like 2 (LOXL2)., 60 (10): [PMID:28471663] [10.1021/acs.jmedchem.7b00345] |
| 2. (2017) Fluorinated lysyl oxidase-like 2 inhibitors and uses thereof, |
Source
Source(2):