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ID: ALA1352234
Max Phase: Preclinical
Molecular Formula: C20H31N3
Molecular Weight: 313.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=NC[C@H](Cc2ccccc2)N1CCCCC1CCCCC1
Standard InChI: InChI=1S/C20H31N3/c21-20-22-16-19(15-18-12-5-2-6-13-18)23(20)14-8-7-11-17-9-3-1-4-10-17/h2,5-6,12-13,17,19H,1,3-4,7-11,14-16H2,(H2,21,22)/t19-/m0/s1
Standard InChI Key: MEXGMLWAANLVSU-IBGZPJMESA-N
Associated Targets(Human)
ATP-dependent DNA helicase Q1 5575 Activities
microRNA 21 64692 Activities
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Neuropeptide S receptor 15785 Activities
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Ubiquitin-conjugating enzyme E2 N 1570 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Associated Targets(non-human)
ATP-dependent molecular chaperone HSP82 2186 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Multidrug resistance protein CDR2 47 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
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Mechanisms of Action
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Properties
| Molecular Weight: 313.49 | Molecular Weight (Monoisotopic): 313.2518 | AlogP: 3.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.62 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.41 | CX LogP: 4.80 | CX LogD: 2.39 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -0.17 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):