ID: ALA4078156
Chembl Id: CHEMBL4078156
PubChem CID: 137651240
Max Phase: Preclinical
Molecular Formula: C21H25Cl2N3O
Molecular Weight: 333.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c2ccncc2c(C)c2c1[nH]c1ccc(OCCN(C)C)cc12.Cl.Cl
Standard InChI: InChI=1S/C21H23N3O.2ClH/c1-13-18-12-22-8-7-16(18)14(2)21-20(13)17-11-15(5-6-19(17)23-21)25-10-9-24(3)4;;/h5-8,11-12,23H,9-10H2,1-4H3;2*1H
Standard InChI Key: MXURKNMFMOVJMY-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: 333.44 | Molecular Weight (Monoisotopic): 333.1841 | AlogP: 4.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.15 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.76 | CX LogP: 3.75 | CX LogD: 2.37 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -0.16 |
| 1. Kendrick S, Muranyi A, Gokhale V, Hurley LH, Rimsza LM.. (2017) Simultaneous Drug Targeting of the Promoter MYC G-Quadruplex and BCL2 i-Motif in Diffuse Large B-Cell Lymphoma Delays Tumor Growth., 60 (15): [PMID:28605593] [10.1021/acs.jmedchem.7b00298] |
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