| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3977211
Max Phase: Preclinical
Molecular Formula: C26H21N5O5
Molecular Weight: 483.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)Nc4ccc(CC(=O)O)cc4)ccc3c2)cc1
Standard InChI: InChI=1S/C26H21N5O5/c27-26(28)30-19-8-3-16(4-9-19)25(35)36-20-10-12-21-17(14-20)5-11-22(31-21)24(34)29-18-6-1-15(2-7-18)13-23(32)33/h1-12,14H,13H2,(H,29,34)(H,32,33)(H4,27,28,30)
Standard InChI Key: LWEOUOVULLARDN-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: 483.48 | Molecular Weight (Monoisotopic): 483.1543 | AlogP: 3.64 | #Rotatable Bonds: 7 |
| 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: 3.29 | CX Basic pKa: 7.57 | CX LogP: 2.23 | CX LogD: 2.02 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.11 | Np Likeness Score: -0.73 |
References
| 1. (2015) Guanidinobenzoic acid compound, |
Source
Source(1):