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ID: ALA4473654
Max Phase: Preclinical
Molecular Formula: C14H13N7O2
Molecular Weight: 311.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)NC(=O)c1nc(-c2cc3ccccc3o2)c(N)nc1N
Standard InChI: InChI=1S/C14H13N7O2/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22)
Standard InChI Key: ZKLNPUKNSARQMG-UHFFFAOYSA-N
Associated Targets(Human)
HT-1080 3966 Activities
Amiloride-sensitive sodium channel, ENaC 10 Activities
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Urokinase-type plasminogen activator 2016 Activities
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HEK293 82097 Activities
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HepG2 196354 Activities
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MDA-MB-231 73002 Activities
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Vitamin K-dependent protein C 491 Activities
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Coagulation factor XI 1733 Activities
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Coagulation factor X 9693 Activities
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Plasma kallikrein 2047 Activities
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Trypsin 2137 Activities
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Thrombin 11687 Activities
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Plasminogen 2339 Activities
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Tissue-type plasminogen activator 1057 Activities
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HERG 29587 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Urokinase-type plasminogen activator 56 Activities
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Mycobacterium tuberculosis 203094 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 311.31 | Molecular Weight (Monoisotopic): 311.1131 | AlogP: 0.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 169.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.77 | CX Basic pKa: 6.26 | CX LogP: 0.79 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.34 | Np Likeness Score: -0.12 |
References
| 1. Buckley BJ, Majed H, Aboelela A, Minaei E, Jiang L, Fildes K, Cheung CY, Johnson D, Bachovchin D, Cook GM, Huang M, Ranson M, Kelso MJ.. (2019) 6-Substituted amiloride derivatives as inhibitors of the urokinase-type plasminogen activator for use in metastatic disease., 29 (24): [PMID:31679971] [10.1016/j.bmcl.2019.126753] |
| 2. Buckley BJ,Aboelela A,Majed H,Bujaroski RS,White KL,Powell AK,Wang W,Katneni K,Saunders J,Shackleford DM,Charman SA,Cook GM,Kelso MJ,Ranson M. (2021) Systematic evaluation of structure-property relationships and pharmacokinetics in 6-(hetero)aryl-substituted matched pair analogs of amiloride and 5-(N,N-hexamethylene)amiloride., 37 [PMID:33799173] [10.1016/j.bmc.2021.116116] |
| 3. Fernandes GFS, Thompson AM, Castagnolo D, Denny WA, Dos Santos JL.. (2022) Tuberculosis Drug Discovery: Challenges and New Horizons., 65 (11.0): [PMID:35612311] [10.1021/acs.jmedchem.2c00227] |
Source
Source(1):