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ID: ALA1488881
Max Phase: Preclinical
Molecular Formula: C24H37N3O7
Molecular Weight: 479.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)[C@H]1C[C@H]1[C@@H](O)[C@H](CO)NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C24H37N3O7/c1-24(2,3)34-23(32)26-19(14-33-13-15-9-7-6-8-10-15)21(30)25-18(12-28)20(29)16-11-17(16)22(31)27(4)5/h6-10,16-20,28-29H,11-14H2,1-5H3,(H,25,30)(H,26,32)/t16-,17+,18+,19+,20-/m1/s1
Standard InChI Key: HMYURZCQJZWVFX-JAZQRGJZSA-N
Associated Targets(Human)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
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: 479.57 | Molecular Weight (Monoisotopic): 479.2632 | AlogP: 0.66 | #Rotatable Bonds: 11 |
| Polar Surface Area: 137.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.75 | CX Basic pKa: | CX LogP: 0.03 | CX LogD: 0.03 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -0.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):