ID: ALA4126223
Chembl Id: CHEMBL4126223
PubChem CID: 145961889
Max Phase: Preclinical
Molecular Formula: C27H30N8O2
Molecular Weight: 498.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2ccccc2C#N)CN1
Standard InChI: InChI=1S/C27H30N8O2/c1-33(2)32-25-17-35(27(37)22(14-29-25)11-19-7-4-5-8-21(19)13-28)18-26(36)31-24-10-6-9-20(12-24)23-15-30-34(3)16-23/h4-10,12,15-16,22H,11,14,17-18H2,1-3H3,(H,29,32)(H,31,36)
Standard InChI Key: UCOBXQMPYIMXQT-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: 498.59 | Molecular Weight (Monoisotopic): 498.2492 | AlogP: 2.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.32 | CX Basic pKa: 7.46 | CX LogP: 1.21 | CX LogD: 0.88 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.48 | Np Likeness Score: -1.56 |
| 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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