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ID: ALA4109828
Max Phase: Preclinical
Molecular Formula: C29H25N5O8
Molecular Weight: 571.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(C(=O)Oc2ccc3nc(C(=O)N[C@H](Cc4ccc(OCC(=O)O)cc4)C(=O)O)ccc3c2)cc1
Standard InChI: InChI=1S/C29H25N5O8/c30-29(31)32-19-6-3-17(4-7-19)28(40)42-21-10-12-22-18(14-21)5-11-23(33-22)26(37)34-24(27(38)39)13-16-1-8-20(9-2-16)41-15-25(35)36/h1-12,14,24H,13,15H2,(H,34,37)(H,35,36)(H,38,39)(H4,30,31,32)/t24-/m1/s1
Standard InChI Key: JBNVPTQXOVALOW-XMMPIXPASA-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: 571.55 | Molecular Weight (Monoisotopic): 571.1703 | AlogP: 2.65 | #Rotatable Bonds: 11 |
| Polar Surface Area: 214.02 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.22 | CX Basic pKa: 7.57 | CX LogP: 1.32 | CX LogD: -1.97 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.07 | Np Likeness Score: -0.62 |
References
| 1. (2015) Guanidinobenzoic acid compound, |
Source
Source(1):