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ID: ALA1203324
Max Phase: Preclinical
Molecular Formula: C30H46Cl2N6O2
Molecular Weight: 520.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2.Cl.Cl
Standard InChI: InChI=1S/C30H44N6O2.2ClH/c1-21-22(2)28-24(23(3)27(21)37)9-10-30(4,38-28)20-33-15-17-35(18-16-33)26-19-25(34-11-5-6-12-34)31-29(32-26)36-13-7-8-14-36;;/h19,37H,5-18,20H2,1-4H3;2*1H
Standard InChI Key: KJGXSMZHYBXPIS-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Peripheral myelin protein 22 699 Activities
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Bloom syndrome protein 4248 Activities
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Neuropeptide S receptor 15785 Activities
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Geminin 128009 Activities
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M-phase phosphoprotein 8 656 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Vanilloid receptor 8273 Activities
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HERG 29587 Activities
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HEK293 82097 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Mus musculus 284745 Activities
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Plasmodium falciparum 966862 Activities
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Ferritin light chain 43324 Activities
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Cruzipain 33337 Activities
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Endonuclease 4 425 Activities
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Nonstructural protein 1 33327 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: 520.72 | Molecular Weight (Monoisotopic): 520.3526 | AlogP: 4.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.80 | CX Basic pKa: 7.84 | CX LogP: 6.61 | CX LogD: 5.89 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.63 | Np Likeness Score: -0.08 |
References
| 1. Jacobsen EJ, VanDoornik FJ, Ayer DE, Belonga KL, Braughler JM, Hall ED, Houser DJ.. (1992) 2-(Aminomethyl)chromans that inhibit iron-dependent lipid peroxidation and protect against central nervous system trauma and ischemia., 35 (23): [PMID:1447746] [10.1021/jm00101a025] |
| 2. Jacobsen EJ, VanDoornik FJ, Ayer DE, Belonga KL, Braughler JM, Hall ED, Houser DJ.. (1992) 2-(Aminomethyl)chromans that inhibit iron-dependent lipid peroxidation and protect against central nervous system trauma and ischemia., 35 (23): [PMID:1447746] [10.1021/jm00101a025] |
| 3. Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ.. (2009) Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum., 5 (10): [PMID:19734910] [10.1038/nchembio.215] |
| 4. PubChem BioAssay data set, |
Source
Source(2):