| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3979741
Max Phase: Preclinical
Molecular Formula: C30H31ClN4O8
Molecular Weight: 611.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(Oc1ccc(C[C@H](NC(=O)CCc2ccc(OC(=O)c3ccc(NC(=N)N)cc3)cc2Cl)C(=O)O)cc1)C(=O)O
Standard InChI: InChI=1S/C30H31ClN4O8/c1-30(2,28(40)41)43-21-11-3-17(4-12-21)15-24(26(37)38)35-25(36)14-8-18-7-13-22(16-23(18)31)42-27(39)19-5-9-20(10-6-19)34-29(32)33/h3-7,9-13,16,24H,8,14-15H2,1-2H3,(H,35,36)(H,37,38)(H,40,41)(H4,32,33,34)/t24-/m0/s1
Standard InChI Key: TYCYCBSPZNGACF-DEOSSOPVSA-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: 611.05 | Molecular Weight (Monoisotopic): 610.1830 | AlogP: 3.85 | #Rotatable Bonds: 13 |
| Polar Surface Area: 201.13 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.29 | CX Basic pKa: 8.39 | CX LogP: 2.81 | CX LogD: -0.28 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.07 | Np Likeness Score: -0.47 |
References
| 1. (2015) Guanidinobenzoic acid compound, |
Source
Source(1):