ID: ALA4129111
Chembl Id: CHEMBL4129111
PubChem CID: 145960943
Max Phase: Preclinical
Molecular Formula: C27H29F4N7O2
Molecular Weight: 559.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2c(F)cccc2C(F)(F)F)CN1
Standard InChI: InChI=1S/C27H29F4N7O2/c1-36(2)35-24-15-38(16-25(39)34-20-7-4-6-17(10-20)19-13-33-37(3)14-19)26(40)18(12-32-24)11-21-22(27(29,30)31)8-5-9-23(21)28/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H,32,35)(H,34,39)
Standard InChI Key: CCGHXAISHSDSFR-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: 559.57 | Molecular Weight (Monoisotopic): 559.2319 | AlogP: 3.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 7.46 | CX LogP: 2.37 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -1.54 |
| 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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