| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3971081
Max Phase: Preclinical
Molecular Formula: C25H22ClFN4O5
Molecular Weight: 512.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)O)c(Cl)c2)cc1
Standard InChI: InChI=1S/C25H22ClFN4O5/c26-20-13-19(36-24(35)15-3-8-18(9-4-15)30-25(28)29)10-5-16(20)12-22(32)31-21(23(33)34)11-14-1-6-17(27)7-2-14/h1-10,13,21H,11-12H2,(H,31,32)(H,33,34)(H4,28,29,30)/t21-/m0/s1
Standard InChI Key: OBIKLPPECWOYDP-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: 512.93 | Molecular Weight (Monoisotopic): 512.1263 | AlogP: 3.36 | #Rotatable Bonds: 9 |
| Polar Surface Area: 154.60 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.15 | CX Basic pKa: 8.39 | CX LogP: 2.47 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.13 | Np Likeness Score: -0.84 |
References
| 1. (2015) Guanidinobenzoic acid compound, |
Source
Source(1):