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ID: ALA4289783
Max Phase: Preclinical
Molecular Formula: C27H27F2N3
Molecular Weight: 431.53
Molecule Type: Small molecule
Associated Items:
ID: ALA4289783
Max Phase: Preclinical
Molecular Formula: C27H27F2N3
Molecular Weight: 431.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1
Standard InChI: InChI=1S/C27H27F2N3/c28-22-8-10-26-24(17-22)21(19-30-26)7-4-12-31-13-15-32(16-14-31)27-11-9-23(29)18-25(27)20-5-2-1-3-6-20/h1-3,5-6,8-11,17-19,30H,4,7,12-16H2
Standard InChI Key: GPVZPQVIHIFYGO-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: 431.53 | Molecular Weight (Monoisotopic): 431.2173 | AlogP: 5.87 | #Rotatable Bonds: 6 |
Polar Surface Area: 22.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 8.67 | CX LogP: 6.42 | CX LogD: 5.12 |
Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -0.99 |
1. Gu ZS, Zhou AN, Xiao Y, Zhang QW, Li JQ.. (2018) Synthesis and antidepressant-like activity of novel aralkyl piperazine derivatives targeting SSRI/5-HT1A/5-HT7., 144 [PMID:29291438] [10.1016/j.ejmech.2017.12.063] |
2. Yuan RX, Jiang KY, Wu JW, Zhang ZX, Li MS, Li JQ, Ni F.. (2022) Synthesis and antidepressant activity of novel 1-(1-benzoylpiperidin-4-yl) methanamine derivatives selectively targeting SSRI/5-HT1A., 76 [PMID:36202190] [10.1016/j.bmcl.2022.129006] |
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