ID: ALA4102376
Chembl Id: CHEMBL4102376
PubChem CID: 137662204
Max Phase: Preclinical
Molecular Formula: C18H19ClN4
Molecular Weight: 326.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(-c2ccc(N3CCNCC3)cc2)cc2c(Cl)ccnc21
Standard InChI: InChI=1S/C18H19ClN4/c1-22-17(12-15-16(19)6-7-21-18(15)22)13-2-4-14(5-3-13)23-10-8-20-9-11-23/h2-7,12,20H,8-11H2,1H3
Standard InChI Key: XULSDLWEOLKNON-UHFFFAOYSA-N
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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: 326.83 | Molecular Weight (Monoisotopic): 326.1298 | AlogP: 3.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 33.09 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.88 | CX LogP: 3.19 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -1.07 |
| 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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