ID: ALA3897372
Chembl Id: CHEMBL3897372
PubChem CID: 58081260
Max Phase: Preclinical
Molecular Formula: C24H28N8O
Molecular Weight: 444.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)n(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)nn3)cc2)n1
Standard InChI: InChI=1S/C24H28N8O/c1-15-9-23(25)27-18(4)21(15)11-26-24(33)22-14-31(30-28-22)12-19-5-7-20(8-6-19)13-32-17(3)10-16(2)29-32/h5-10,14H,11-13H2,1-4H3,(H2,25,27)(H,26,33)
Standard InChI Key: FGZWHKYFVTWNMF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 444.54 | Molecular Weight (Monoisotopic): 444.2386 | AlogP: 2.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.68 | CX Basic pKa: 8.14 | CX LogP: 2.61 | CX LogD: 1.81 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -2.09 |
| 1. (2016) N-((6-amino-pyridin-3-yl)methyl)-heteroaryl-carboxamides, |
| 2. Xie Z, Li Z, Shao Y, Liao C.. (2020) Discovery and development of plasma kallikrein inhibitors for multiple diseases., 190 [PMID:32066009] [10.1016/j.ejmech.2020.112137] |
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