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ID: ALA363124
PubChem CID: 10316297
Max Phase: Preclinical
Molecular Formula: C22H23N5
Molecular Weight: 357.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(N3CCN(CCc4ccc5[nH]nnc5c4)CC3)cccc2c1
Standard InChI: InChI=1S/C22H23N5/c1-2-6-19-18(4-1)5-3-7-22(19)27-14-12-26(13-15-27)11-10-17-8-9-20-21(16-17)24-25-23-20/h1-9,16H,10-15H2,(H,23,24,25)
Standard InChI Key: YQSXXLHEQOZMOT-UHFFFAOYSA-N
Molfile:
RDKit 2D 27 31 0 0 0 0 0 0 0 0999 V2000 -1.6083 -4.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 -4.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.4458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -4.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -0.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 3.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 11 1 0 4 2 1 0 5 3 1 0 6 1 1 0 7 6 1 0 8 5 2 0 9 17 1 0 10 4 2 0 11 16 1 0 12 15 1 0 13 7 2 0 14 8 1 0 15 9 1 0 16 9 1 0 17 20 1 0 18 10 1 0 19 13 1 0 20 18 1 0 21 5 1 0 22 8 1 0 23 21 2 0 24 23 1 0 25 14 1 0 26 22 2 0 27 26 1 0 4 7 1 0 18 19 2 0 3 12 1 0 14 24 2 0 25 27 2 0 M END
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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 |
Molecular Weight: 357.46 | Molecular Weight (Monoisotopic): 357.1953 | AlogP: 3.48 | #Rotatable Bonds: 4 |
Polar Surface Area: 48.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.95 | CX Basic pKa: 8.21 | CX LogP: 3.77 | CX LogD: 3.24 |
Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -1.48 |
1. Tomić M, Kundaković M, Butorović B, Janać B, Andrić D, Roglić G, Ignjatović D, Kostić-Rajacić S.. (2004) Pharmacological evaluation of selected arylpiperazines with atypical antipsychotic potential., 14 (16): [PMID:15261283] [10.1016/j.bmcl.2004.06.005] |
2. Jain ZJ, Kankate RS, Chaudhari BN, Kakad RD. (2013) Action of benzimidazolo-piperazinyl derivatives on dopamine receptors, 22 (2): [10.1007/s00044-012-0055-5] |
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