| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3985783
Max Phase: Preclinical
Molecular Formula: C26H25ClN4O5
Molecular Weight: 508.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1Cl)[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C26H25ClN4O5/c1-31(22(24(33)34)13-16-5-3-2-4-6-16)23(32)14-18-9-12-20(15-21(18)27)36-25(35)17-7-10-19(11-8-17)30-26(28)29/h2-12,15,22H,13-14H2,1H3,(H,33,34)(H4,28,29,30)/t22-/m0/s1
Standard InChI Key: CIRQDIOMPWNRRE-QFIPXVFZSA-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: 508.96 | Molecular Weight (Monoisotopic): 508.1513 | AlogP: 3.56 | #Rotatable Bonds: 9 |
| Polar Surface Area: 145.81 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 8.39 | CX LogP: 2.55 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.15 | Np Likeness Score: -0.62 |
References
| 1. (2015) Guanidinobenzoic acid compound, |
Source
Source(1):