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ID: ALA4553502
Max Phase: Preclinical
Molecular Formula: C18H11N5O3S2
Molecular Weight: 409.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3noc(=O)[nH]3)c2)[nH]c1=O
Standard InChI: InChI=1S/C18H11N5O3S2/c19-8-12-14(13-5-2-6-27-13)20-17(22-16(12)24)28-9-10-3-1-4-11(7-10)15-21-18(25)26-23-15/h1-7H,9H2,(H,20,22,24)(H,21,23,25)
Standard InChI Key: OQVQBVGFAVHLIX-UHFFFAOYSA-N
Associated Targets(Human)
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase 133 Activities
HepG2 196354 Activities
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HERG 29587 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 409.45 | Molecular Weight (Monoisotopic): 409.0303 | AlogP: 3.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 128.43 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.88 | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 1.81 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: -2.28 |
References
| 1. (2017) Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, |
Source
Source(1):