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ID: ALA1471212
Max Phase: Preclinical
Molecular Formula: C24H31N3O3
Molecular Weight: 409.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1
Standard InChI: InChI=1S/C24H31N3O3/c1-17(2)20-10-9-18(3)15-23(20)30-16-24(29)25-21-7-5-6-8-22(21)27-13-11-26(12-14-27)19(4)28/h5-10,15,17H,11-14,16H2,1-4H3,(H,25,29)
Standard InChI Key: MDBPWUBAVKPIAN-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Ubiquitin carboxyl-terminal hydrolase BAP1 48 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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Cellular tumor antigen p53 48468 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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DNA polymerase beta 23632 Activities
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Voltage-gated T-type calcium channel alpha-1H subunit 1913 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase eta 21678 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Beta-lactamase AmpC 62480 Activities
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Anthrax lethal factor 7585 Activities
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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: 409.53 | Molecular Weight (Monoisotopic): 409.2365 | AlogP: 3.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 2.12 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.79 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):