ID: ALA4074103
Chembl Id: CHEMBL4074103
PubChem CID: 131704449
Max Phase: Preclinical
Molecular Formula: C18H17N5
Molecular Weight: 303.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccnc2[nH]c(-c3ccc(N4CCNCC4)cc3)cc12
Standard InChI: InChI=1S/C18H17N5/c19-12-14-5-6-21-18-16(14)11-17(22-18)13-1-3-15(4-2-13)23-9-7-20-8-10-23/h1-6,11,20H,7-10H2,(H,21,22)
Standard InChI Key: NVTWXXPKCOGVMK-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: 303.37 | Molecular Weight (Monoisotopic): 303.1484 | AlogP: 2.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.74 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.36 | CX Basic pKa: 8.88 | CX LogP: 2.22 | CX LogD: 0.73 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.14 |
| 1. Barberis C, Moorcroft N, Arendt C, Levit M, Moreno-Mazza S, Batchelor J, Mechin I, Majid T.. (2017) Discovery of N-substituted 7-azaindoles as PIM1 kinase inhibitors - Part I., 27 (20): [PMID:28947155] [10.1016/j.bmcl.2017.08.069] |
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