| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3980104
Max Phase: Preclinical
Molecular Formula: C26H24ClN5O7
Molecular Weight: 553.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)N(CC(=O)O)Cc1cccc(C(=O)O)c1)c1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1Cl
Standard InChI: InChI=1S/C26H24ClN5O7/c1-31(26(38)32(14-22(33)34)13-15-3-2-4-17(11-15)23(35)36)21-10-9-19(12-20(21)27)39-24(37)16-5-7-18(8-6-16)30-25(28)29/h2-12H,13-14H2,1H3,(H,33,34)(H,35,36)(H4,28,29,30)
Standard InChI Key: OZWQWPUGYJDKEB-UHFFFAOYSA-N
Associated Targets(Human)
Trypsin I 2306 Activities
Trypsin 2137 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: 553.96 | Molecular Weight (Monoisotopic): 553.1364 | AlogP: 3.71 | #Rotatable Bonds: 9 |
| Polar Surface Area: 186.35 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.96 | CX Basic pKa: 7.83 | CX LogP: 1.36 | CX LogD: -1.61 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.11 | Np Likeness Score: -0.94 |
References
| 1. (2015) Guanidinobenzoic acid compound, |
Source
Source(1):