ID: ALA4129522
Chembl Id: CHEMBL4129522
PubChem CID: 145962878
Max Phase: Preclinical
Molecular Formula: C27H33N7O3
Molecular Weight: 503.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1C[C@@H]1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
Standard InChI: InChI=1S/C27H33N7O3/c1-32(2)31-25-17-34(27(36)21(14-28-25)12-20-8-5-6-11-24(20)37-4)18-26(35)30-23-10-7-9-19(13-23)22-15-29-33(3)16-22/h5-11,13,15-16,21H,12,14,17-18H2,1-4H3,(H,28,31)(H,30,35)/t21-/m1/s1
Standard InChI Key: RIJVZUVMVQLATD-OAQYLSRUSA-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: 503.61 | Molecular Weight (Monoisotopic): 503.2645 | AlogP: 2.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.09 | 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: 1.19 | CX LogD: 0.86 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.46 | Np Likeness Score: -1.29 |
| 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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