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ID: ALA562192
Max Phase: Preclinical
Molecular Formula: C19H15N3O3S2
Molecular Weight: 397.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)c1cccs1
Standard InChI: InChI=1S/C19H15N3O3S2/c23-14-7-5-13(6-8-14)18-20-21-19(22(18)11-15-3-1-9-25-15)27-12-16(24)17-4-2-10-26-17/h1-10,23H,11-12H2
Standard InChI Key: FKRJCHJCHZWRJG-UHFFFAOYSA-N
Associated Targets(Human)
Carboxypeptidase B 100 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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MAP kinase ERK2 25055 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Carboxypeptidase A1 174 Activities
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Carboxypeptidase B 26 Activities
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Thioredoxin glutathione reductase 28579 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Inositol monophosphatase 1 16203 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: 397.48 | Molecular Weight (Monoisotopic): 397.0555 | AlogP: 4.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 1.31 | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -2.41 |
References
| 1. Fernández D, Avilés FX, Vendrell J.. (2009) A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases., 44 (8): [PMID:19386397] [10.1016/j.ejmech.2009.03.034] |
| 2. PubChem BioAssay data set, |
Source
Source(2):