ID: ALA496990
Chembl Id: CHEMBL496990
Max Phase: Preclinical
Molecular Formula: C17H10ClN3
Molecular Weight: 291.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
Standard InChI: InChI=1S/C17H10ClN3/c18-9-5-6-11-13(7-9)21-17-15-10-3-1-2-4-12(10)20-14(15)8-19-16(11)17/h1-8,20-21H
Standard InChI Key: CDWXZILKRXSANI-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: 291.74 | Molecular Weight (Monoisotopic): 291.0563 | AlogP: 5.00 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 44.47 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.19 | CX Basic pKa: 2.88 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 5 | Heavy Atoms: 21 | QED Weighted: 0.41 | Np Likeness Score: -0.18 |
| 1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R.. (2021) β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy., 64 (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887] |
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