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ID: ALA5282093
Max Phase: Preclinical
Molecular Formula: C24H33N3
Molecular Weight: 363.55
Associated Items:
Canonical SMILES: CN1CCC(CCN2CCN(c3ccccc3)CC2)CC1c1ccccc1
Standard InChI: InChI=1S/C24H33N3/c1-25-14-12-21(20-24(25)22-8-4-2-5-9-22)13-15-26-16-18-27(19-17-26)23-10-6-3-7-11-23/h2-11,21,24H,12-20H2,1H3
Standard InChI Key: XMMGSSDPMICNSD-UHFFFAOYSA-N
Molfile:
RDKit 2D 27 30 0 0 0 0 0 0 0 0999 V2000 -3.9125 1.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 2.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 0.8220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 -2.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -0.8213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -2.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -0.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 0.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 -0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 1 2 0 5 6 1 0 4 7 1 0 8 7 1 0 8 9 1 0 10 8 1 0 11 10 1 0 12 11 1 0 7 13 1 0 13 12 1 0 12 14 1 0 14 15 1 0 15 16 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 19 1 0 21 20 1 0 16 21 1 0 22 19 1 0 23 22 2 0 24 23 1 0 25 24 2 0 26 25 1 0 22 27 1 0 27 26 2 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 363.55 | Molecular Weight (Monoisotopic): 363.2674 | AlogP: 4.28 | #Rotatable Bonds: 5 |
Polar Surface Area: 9.72 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 9.39 | CX LogP: 4.57 | CX LogD: 1.63 |
Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -0.63 |
1. Fallica AN, Ciaffaglione V, Modica MN, Pittalà V, Salerno L, Amata E, Marrazzo A, Romeo G, Intagliata S.. (2022) Structure-activity relationships of mixed σ1R/σ2R ligands with antiproliferative and anticancer effects., 73 [PMID:36202063] [10.1016/j.bmc.2022.117032] |
Source(1):