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ID: ALA1831004
Max Phase: Preclinical
Molecular Formula: C25H31ClN4
Molecular Weight: 386.54
Molecule Type: Small molecule
Associated Items:
ID: ALA1831004
Max Phase: Preclinical
Molecular Formula: C25H31ClN4
Molecular Weight: 386.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CCNCc1nccc2c3ccccc3n(Cc3ccccc3)c12.Cl
Standard InChI: InChI=1S/C25H30N4.ClH/c1-3-28(4-2)17-16-26-18-23-25-22(14-15-27-23)21-12-8-9-13-24(21)29(25)19-20-10-6-5-7-11-20;/h5-15,26H,3-4,16-19H2,1-2H3;1H
Standard InChI Key: LZXUVJWDHZQBPF-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: 386.54 | Molecular Weight (Monoisotopic): 386.2470 | AlogP: 4.67 | #Rotatable Bonds: 9 |
Polar Surface Area: 33.09 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 8.98 | CX LogP: 4.19 | CX LogD: 2.60 |
Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -0.97 |
1. Chen Z, Cao R, Shi B, Guo L, Sun J, Ma Q, Fan W, Song H.. (2011) Synthesis and biological evaluation of 1,9-disubstituted β-carbolines as potent DNA intercalating and cytotoxic agents., 46 (10): [PMID:21875764] [10.1016/j.ejmech.2011.08.027] |
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