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ID: ALA1354089
Max Phase: Preclinical
Molecular Formula: C24H25N3O5
Molecular Weight: 435.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)C(=O)c1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12
Standard InChI: InChI=1S/C24H25N3O5/c1-3-26(4-2)24(30)23(29)18-13-27(19-8-6-5-7-17(18)19)14-22(28)25-12-16-9-10-20-21(11-16)32-15-31-20/h5-11,13H,3-4,12,14-15H2,1-2H3,(H,25,28)
Standard InChI Key: LWOJZINTWOYBNK-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Methionyl-tRNA synthetase, putative 498 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
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Properties
| Molecular Weight: 435.48 | Molecular Weight (Monoisotopic): 435.1794 | AlogP: 2.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 89.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.83 | CX Basic pKa: | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):