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ID: ALA1597861
Max Phase: Preclinical
Molecular Formula: C15H17NO
Molecular Weight: 227.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC(CNCc1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C15H17NO/c17-15(14-9-5-2-6-10-14)12-16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2
Standard InChI Key: XAOCLQUZOIZSHV-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 (82097 Activities)
WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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MCF7 (126967 Activities)
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MCF10 (107 Activities)
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MDA-MB-231 (73002 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Molecule Features
| Natural Product: Yes | 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: 227.31 | Molecular Weight (Monoisotopic): 227.1310 | AlogP: 2.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.95 | CX LogP: 2.63 | CX LogD: 1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -0.57 |
References
| 1. PubChem BioAssay data set, |
| 2. Vaidergorn MM, Carneiro ZA, Lopes CD, de Albuquerque S, Reis FCC, Nikolaou S, Mello JFRE, Genesi GL, Trossini GHG, Ganesan A, Emery FS.. (2018) β-amino alcohols and their respective 2-phenyl-N-alkyl aziridines as potential DNA minor groove binders., 157 [PMID:30125724] [10.1016/j.ejmech.2018.07.055] |
Source
Source(2):