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ID: ALA1400742
Max Phase: Preclinical
Molecular Formula: C13H14ClF3N6O
Molecular Weight: 362.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCC(=N)NNC(=O)CCCNc1ncc(C(F)(F)F)cc1Cl
Standard InChI: InChI=1S/C13H14ClF3N6O/c14-9-6-8(13(15,16)17)7-21-12(9)20-5-1-2-11(24)23-22-10(19)3-4-18/h6-7H,1-3,5H2,(H2,19,22)(H,20,21)(H,23,24)
Standard InChI Key: VZYNDOJJYIMFKF-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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HepG2 (196354 Activities)
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GLA Tclin Alpha-galactosidase A (5444 Activities)
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GMNN Tbio Geminin (128009 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
FTL Ferritin light chain (43324 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: 362.74 | Molecular Weight (Monoisotopic): 362.0870 | AlogP: 2.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.02 | CX Basic pKa: 7.39 | CX LogP: 1.00 | CX LogD: 0.70 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.27 | Np Likeness Score: -2.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):