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ID: ALA136468
PubChem CID: 10809335
Max Phase: Preclinical
Molecular Formula: C22H26ClFN2
Molecular Weight: 372.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(C2CC(c3ccccc3F)c3ccc(Cl)cc32)CC1(C)C
Standard InChI: InChI=1S/C22H26ClFN2/c1-22(2)14-26(11-10-25(22)3)21-13-18(17-6-4-5-7-20(17)24)16-9-8-15(23)12-19(16)21/h4-9,12,18,21H,10-11,13-14H2,1-3H3
Standard InChI Key: BEJFETGIBLFMPS-UHFFFAOYSA-N
Molfile:
RDKit 2D 26 29 0 0 0 0 0 0 0 0999 V2000 1.3375 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -3.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -3.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5792 -3.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -4.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -5.8042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -3.3375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 -6.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -7.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 4 1 0 4 1 1 0 5 1 1 0 6 4 1 0 7 14 1 0 8 10 1 0 9 2 1 0 10 3 1 0 11 5 2 0 12 1 2 0 13 3 1 0 14 13 1 0 15 9 1 0 16 12 1 0 17 16 2 0 18 15 1 0 19 16 1 0 20 7 1 0 21 8 1 0 22 8 1 0 23 9 2 0 24 15 2 0 25 23 1 0 26 25 2 0 2 6 1 0 11 17 1 0 8 7 1 0 24 26 1 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: 372.92 | Molecular Weight (Monoisotopic): 372.1769 | AlogP: 5.08 | #Rotatable Bonds: 2 |
Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 8.16 | CX LogP: 5.17 | CX LogD: 4.34 |
Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.37 |
1. Bøgesø KP, Arnt J, Frederiksen K, Hansen HO, Hyttel J, Pedersen H.. (1995) Enhanced D1 affinity in a series of piperazine ring substituted 1-piperazino-3-arylindans with potential atypical antipsychotic activity., 38 (22): [PMID:7473566] [10.1021/jm00022a004] |
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