| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3972244
Max Phase: Preclinical
Molecular Formula: C27H23N5O5
Molecular Weight: 497.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)NC(CC(=O)O)c4ccccc4)ccc3c2)cc1
Standard InChI: InChI=1S/C27H23N5O5/c28-27(29)30-19-9-6-17(7-10-19)26(36)37-20-11-13-21-18(14-20)8-12-22(31-21)25(35)32-23(15-24(33)34)16-4-2-1-3-5-16/h1-14,23H,15H2,(H,32,35)(H,33,34)(H4,28,29,30)
Standard InChI Key: BTUCLQIWMTZBRU-UHFFFAOYSA-N
Associated Targets(Human)
Trypsin I 2306 Activities
Trypsin 2137 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 497.51 | Molecular Weight (Monoisotopic): 497.1699 | AlogP: 3.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 167.49 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 7.57 | CX LogP: 2.07 | CX LogD: 1.86 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.11 | Np Likeness Score: -0.71 |
References
| 1. (2015) Guanidinobenzoic acid compound, |
Source
Source(1):