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ID: ALA3275399
PubChem CID: 90679033
Max Phase: Preclinical
Molecular Formula: C17H22ClNO2
Molecular Weight: 307.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CC[C@H]2CCC[C@@H](OC(=O)c3ccc(Cl)cc3)[C@@H]2C1
Standard InChI: InChI=1S/C17H22ClNO2/c1-19-10-9-12-3-2-4-16(15(12)11-19)21-17(20)13-5-7-14(18)8-6-13/h5-8,12,15-16H,2-4,9-11H2,1H3/t12-,15-,16-/m1/s1
Standard InChI Key: BMEIDCBHFLHKTO-DAXOMENPSA-N
Molfile:
RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 4.8794 -24.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -25.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 -25.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5915 -24.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 -24.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -25.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0088 -25.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7257 -25.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7292 -24.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0159 -24.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4380 -25.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 -26.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 -27.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3082 -27.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 -26.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 -28.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 -29.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3109 -29.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 -29.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0234 -28.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3130 -30.4229 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 -23.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -26.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 6 3 1 0 5 4 1 0 6 5 1 0 5 10 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 3 12 1 6 12 13 1 0 13 14 1 0 13 15 2 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 18 21 1 0 5 22 1 1 6 23 1 6 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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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: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 307.82 | Molecular Weight (Monoisotopic): 307.1339 | AlogP: 3.62 | #Rotatable Bonds: 2 |
Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 9.74 | CX LogP: 3.87 | CX LogD: 1.56 |
Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: 0.14 |
1. Mathison IW, Morgan PH.. (1976) Physicochemical and pharmacological studies of some 8-substituted decahydroisoquinolines., 19 (3): [PMID:1255662] [10.1021/jm00225a009] |
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