ID: ALA4128671
Chembl Id: CHEMBL4128671
PubChem CID: 145961327
Max Phase: Preclinical
Molecular Formula: C27H32ClN7O2
Molecular Weight: 522.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(Cl)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
Standard InChI: InChI=1S/C27H32ClN7O2/c1-18-7-5-10-24(28)23(18)12-20-13-29-25(32-33(2)3)16-35(27(20)37)17-26(36)31-22-9-6-8-19(11-22)21-14-30-34(4)15-21/h5-11,14-15,20H,12-13,16-17H2,1-4H3,(H,29,32)(H,31,36)
Standard InChI Key: NCMOEUQYAGPBBV-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: 522.05 | Molecular Weight (Monoisotopic): 521.2306 | AlogP: 3.15 | #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: 2.47 | CX LogD: 2.14 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | 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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