ID: ALA3127725
Chembl Id: CHEMBL3127725
PubChem CID: 76325618
Max Phase: Preclinical
Molecular Formula: C14H25N3O2
Molecular Weight: 267.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O
Standard InChI: InChI=1S/C14H25N3O2/c1-5-6-8-15-11-12(14(19)13(11)18)17(4)10-7-9-16(2)3/h15H,5-10H2,1-4H3
Standard InChI Key: VUQKBHWXTBNFPC-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 267.37 | Molecular Weight (Monoisotopic): 267.1947 | AlogP: 0.88 | #Rotatable Bonds: 9 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.00 | CX LogP: 1.14 | CX LogD: 0.45 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.53 | Np Likeness Score: -0.81 |
| 1. Olmo F, Rotger C, Ramírez-Macías I, Martínez L, Marín C, Carreras L, Urbanová K, Vega M, Chaves-Lemaur G, Sampedro A, Rosales MJ, Sánchez-Moreno M, Costa A.. (2014) Synthesis and biological evaluation of N,N'-squaramides with high in vivo efficacy and low toxicity: toward a low-cost drug against Chagas disease., 57 (3): [PMID:24410674] [10.1021/jm4017015] |
| 2. Martín-Escolano R, Marín C, Vega M, Martin-Montes Á, Medina-Carmona E, López C, Rotger C, Costa A, Sánchez-Moreno M.. (2019) Synthesis and biological evaluation of new long-chain squaramides as anti-chagasic agents in the BALB/c mouse model., 27 (5): [PMID:30728107] [10.1016/j.bmc.2019.01.033] |
| 3. Chasák J, Šlachtová V, Urban M, Brulíková L.. (2021) Squaric acid analogues in medicinal chemistry., 209 [PMID:33035923] [10.1016/j.ejmech.2020.112872] |
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