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ID: ALA3207609
Max Phase: Preclinical
Molecular Formula: C24H15N7O
Molecular Weight: 417.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccncc3)c2ncn1-c1ccccc1
Standard InChI: InChI=1S/C24H15N7O/c32-24-20-21-23(29-19-9-5-4-8-18(19)28-21)31(27-14-16-10-12-25-13-11-16)22(20)26-15-30(24)17-6-2-1-3-7-17/h1-15H/b27-14+
Standard InChI Key: MIKPWGHCRIONHN-MZJWZYIUSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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T-complex protein 1 subunit beta 5007 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: 417.43 | Molecular Weight (Monoisotopic): 417.1338 | AlogP: 3.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.19 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 6 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -1.34 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):