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ID: ALA3189669
Max Phase: Preclinical
Molecular Formula: C19H19N5O2S
Molecular Weight: 381.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(NC(=S)N/N=C/c2cccc(O)c2)c(=O)n(-c2ccccc2)n1C
Standard InChI: InChI=1S/C19H19N5O2S/c1-13-17(18(26)24(23(13)2)15-8-4-3-5-9-15)21-19(27)22-20-12-14-7-6-10-16(25)11-14/h3-12,25H,1-2H3,(H2,21,22,27)/b20-12+
Standard InChI Key: HAIOJBZAOLZSHF-UDWIEESQSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
Associated Targets(non-human)
Ephrin type-A receptor 4 273 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Plasmodium falciparum 966862 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: 381.46 | Molecular Weight (Monoisotopic): 381.1259 | AlogP: 2.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.97 | CX Basic pKa: 2.18 | CX LogP: 2.55 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -1.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):