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ID: ALA142792
Max Phase: Preclinical
Molecular Formula: C24H19N5O2
Molecular Weight: 409.45
Molecule Type: Small molecule
Associated Items:
ID: ALA142792
Max Phase: Preclinical
Molecular Formula: C24H19N5O2
Molecular Weight: 409.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CC(c2ccccc2)c2cccc3c2N1Cc1c(-c2noc(C4CC4)n2)ncn1-3
Standard InChI: InChI=1S/C24H19N5O2/c30-20-11-17(14-5-2-1-3-6-14)16-7-4-8-18-22(16)28(20)12-19-21(25-13-29(18)19)23-26-24(31-27-23)15-9-10-15/h1-8,13,15,17H,9-12H2
Standard InChI Key: JPQHYVFTCPAEGO-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: 409.45 | Molecular Weight (Monoisotopic): 409.1539 | AlogP: 4.18 | #Rotatable Bonds: 3 |
Polar Surface Area: 77.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 3.51 | CX LogP: 3.69 | CX LogD: 3.69 |
Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -1.08 |
1. Mickelson JW, Jacobsen EJ, Carter DB, Im HK, Im WB, Schreur PJ, Sethy VH, Tang AH, McGee JE, Petke JD.. (1996) High-affinity alpha-aminobutyric acid A/benzodiazepine ligands: synthesis and structure-activity relationship studies of a new series of tetracyclic imidazoquinoxalines., 39 (23): [PMID:8917654] [10.1021/jm960401i] |
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