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ID: ALA1367990
Max Phase: Preclinical
Molecular Formula: C19H25N5O4
Molecular Weight: 387.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\NCCN3CCNCC3)C2=O)cc1
Standard InChI: InChI=1S/C19H25N5O4/c1-2-28-15-5-3-14(4-6-15)24-18(26)16(17(25)22-19(24)27)13-21-9-12-23-10-7-20-8-11-23/h3-6,13,20-21H,2,7-12H2,1H3,(H,22,25,27)/b16-13+
Standard InChI Key: NNGDVPPVNJXULQ-DTQAZKPQSA-N
Associated Targets(Human)
YWHAG Tchem 14-3-3 protein gamma (58 Activities)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 387.44 | Molecular Weight (Monoisotopic): 387.1907 | AlogP: 0.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.01 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.54 | CX Basic pKa: 9.23 | CX LogP: -2.06 | CX LogD: -2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: -1.57 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):