| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4106875
Max Phase: Preclinical
Molecular Formula: C27H23N5O7S
Molecular Weight: 561.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](C(=O)O)N(Cc1csc(C(=O)O)c1)C(=O)c1ccc2cc(OC(=O)c3ccc(NC(=N)N)cc3)ccc2n1
Standard InChI: InChI=1S/C27H23N5O7S/c1-14(24(34)35)32(12-15-10-22(25(36)37)40-13-15)23(33)21-8-4-17-11-19(7-9-20(17)31-21)39-26(38)16-2-5-18(6-3-16)30-27(28)29/h2-11,13-14H,12H2,1H3,(H,34,35)(H,36,37)(H4,28,29,30)/t14-/m1/s1
Standard InChI Key: DMQMZHJLQOERFT-CQSZACIVSA-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: 561.58 | Molecular Weight (Monoisotopic): 561.1318 | AlogP: 3.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 196.00 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.02 | CX Basic pKa: 7.57 | CX LogP: 1.88 | CX LogD: -1.26 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.09 | Np Likeness Score: -0.99 |
References
| 1. (2015) Guanidinobenzoic acid compound, |
Source
Source(1):