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ID: ALA1481843
Max Phase: Preclinical
Molecular Formula: C22H35N3
Molecular Weight: 341.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCCC1
Standard InChI: InChI=1S/C22H35N3/c1-18(2)16-21-17-23-22(24-20-13-7-4-8-14-20)25(21)15-9-12-19-10-5-3-6-11-19/h4,7-8,13-14,18-19,21H,3,5-6,9-12,15-17H2,1-2H3,(H,23,24)/t21-/m0/s1
Standard InChI Key: XMBWMCVSJJIICZ-NRFANRHFSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 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: 341.54 | Molecular Weight (Monoisotopic): 341.2831 | AlogP: 5.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 27.63 | 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: 10.11 | CX LogP: 6.14 | CX LogD: 3.90 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -0.28 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):