| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3973384
Max Phase: Preclinical
Molecular Formula: C26H23N5O5
Molecular Weight: 485.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=O)NC(Cc4ccccc4)C(=O)O)[nH]c3c2)cc1
Standard InChI: InChI=1S/C26H23N5O5/c27-26(28)29-18-9-6-16(7-10-18)25(35)36-19-11-8-17-13-21(30-20(17)14-19)23(32)31-22(24(33)34)12-15-4-2-1-3-5-15/h1-11,13-14,22,30H,12H2,(H,31,32)(H,33,34)(H4,27,28,29)
Standard InChI Key: LFWUMCWXZZLCOX-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: 485.50 | Molecular Weight (Monoisotopic): 485.1699 | AlogP: 3.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 170.39 | Molecular Species: ACID | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.38 | CX Basic pKa: 7.71 | CX LogP: 1.75 | CX LogD: 1.59 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.10 | Np Likeness Score: -0.49 |
References
| 1. (2015) Guanidinobenzoic acid compound, |
Source
Source(1):