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ID: ALA1484071
Max Phase: Preclinical
Molecular Formula: C26H38N2O
Molecular Weight: 394.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C2(CCNCc3ccc(N(C)C)cc3)CCOC(C(C)C)C2)cc1
Standard InChI: InChI=1S/C26H38N2O/c1-20(2)25-18-26(15-17-29-25,23-10-6-21(3)7-11-23)14-16-27-19-22-8-12-24(13-9-22)28(4)5/h6-13,20,25,27H,14-19H2,1-5H3
Standard InChI Key: PASVNSLWOIJXES-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Plasmodium falciparum (966862 Activities)
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vpr Aberrant vpr protein (14595 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: 394.60 | Molecular Weight (Monoisotopic): 394.2984 | AlogP: 5.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 24.50 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 5.68 | CX LogD: 3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -0.35 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):