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ID: ALA4251179
Max Phase: Preclinical
Molecular Formula: C20H21N5O5S
Molecular Weight: 443.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1sc(N/N=C2\C(=O)N(c3ccccc3)N=C2N)c(C(=O)OCC)c1C
Standard InChI: InChI=1S/C20H21N5O5S/c1-4-29-19(27)13-11(3)15(20(28)30-5-2)31-17(13)23-22-14-16(21)24-25(18(14)26)12-9-7-6-8-10-12/h6-10,23H,4-5H2,1-3H3,(H2,21,24)/b22-14-
Standard InChI Key: QATCFYALLKUORE-HMAPJEAMSA-N
Associated Targets(Human)
Lysyl oxidase 75 Activities
Lysyl oxidase homolog 2 834 Activities
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Lysyl oxidase homolog 3 44 Activities
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Lysyl oxidase homolog 4 29 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: 443.49 | Molecular Weight (Monoisotopic): 443.1263 | AlogP: 2.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 135.68 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.07 | CX Basic pKa: | CX LogP: 4.88 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.50 | Np Likeness Score: -1.51 |
References
| 1. Hajdú I, Kardos J, Major B, Fabó G, Lőrincz Z, Cseh S, Dormán G.. (2018) Inhibition of the LOX enzyme family members with old and new ligands. Selectivity analysis revisited., 28 (18): [PMID:30098867] [10.1016/j.bmcl.2018.07.001] |
Source
Source(1):