| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3977663
Max Phase: Preclinical
Molecular Formula: C26H22ClF3N4O5
Molecular Weight: 562.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)O)c(Cl)c2)cc1
Standard InChI: InChI=1S/C26H22ClF3N4O5/c27-20-13-19(39-24(38)15-3-8-18(9-4-15)33-25(31)32)10-5-16(20)12-22(35)34-21(23(36)37)11-14-1-6-17(7-2-14)26(28,29)30/h1-10,13,21H,11-12H2,(H,34,35)(H,36,37)(H4,31,32,33)/t21-/m0/s1
Standard InChI Key: NTAPIYKEMWZYTN-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: 562.93 | Molecular Weight (Monoisotopic): 562.1231 | AlogP: 4.24 | #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: 3.23 | CX Basic pKa: 8.39 | CX LogP: 3.20 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.11 | Np Likeness Score: -0.81 |
References
| 1. (2015) Guanidinobenzoic acid compound, |
Source
Source(1):