| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3985298
Max Phase: Preclinical
Molecular Formula: C25H22F2N4O5
Molecular Weight: 496.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(C(=O)Oc2cc(F)c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(F)c2)cc1
Standard InChI: InChI=1S/C25H22F2N4O5/c26-19-11-17(36-24(35)15-6-8-16(9-7-15)30-25(28)29)12-20(27)18(19)13-22(32)31-21(23(33)34)10-14-4-2-1-3-5-14/h1-9,11-12,21H,10,13H2,(H,31,32)(H,33,34)(H4,28,29,30)/t21-/m0/s1
Standard InChI Key: UIEZZGBGVSZNGO-NRFANRHFSA-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: 496.47 | Molecular Weight (Monoisotopic): 496.1558 | AlogP: 2.84 | #Rotatable Bonds: 9 |
| Polar Surface Area: 154.60 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.15 | CX Basic pKa: 8.23 | CX LogP: 2.00 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: -0.55 |
References
| 1. (2015) Guanidinobenzoic acid compound, |
Source
Source(1):