ID: ALA4127869
Chembl Id: CHEMBL4127869
PubChem CID: 145963218
Max Phase: Preclinical
Molecular Formula: C28H32N8O2
Molecular Weight: 512.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C#N)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
Standard InChI: InChI=1S/C28H32N8O2/c1-19-7-5-9-21(13-29)25(19)12-22-14-30-26(33-34(2)3)17-36(28(22)38)18-27(37)32-24-10-6-8-20(11-24)23-15-31-35(4)16-23/h5-11,15-16,22H,12,14,17-18H2,1-4H3,(H,30,33)(H,32,37)
Standard InChI Key: FYUSOWPRMPEAQK-UHFFFAOYSA-N
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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: 512.62 | Molecular Weight (Monoisotopic): 512.2648 | AlogP: 2.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 7.46 | CX LogP: 1.72 | CX LogD: 1.39 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.47 | Np Likeness Score: -1.44 |
| 1. Murafuji H, Sugawara H, Goto M, Oyama Y, Sakai H, Imajo S, Tomoo T, Muto T.. (2018) Structure-based drug design to overcome species differences in kallikrein 7 inhibition of 1,3,6-trisubstituted 1,4-diazepan-7-ones., 26 (12): [PMID:29884582] [10.1016/j.bmc.2018.05.044] |
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