| ALK aminopyridine pharmacophoreAbstract pharmacophorealk-aminopyridine-corePage | Scaffold | Nc1ccncc1 | — | — | ALK · ROS1 · core · Shared pharmacophore / core scaffold. Anchor for the ALK / ROS1 TKI chemical series lineag… |
| Alectinib (Alecensa)Verified drugalectinibPage | Drug | CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)N=C5C=CC… | ALK aminopyridine pharmacophore | 6%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy. | approved · ALK · Approved therapeutic. Alectinib (Alecensa) in this family map. · CHEMBL1739710 · CID 49806720 |
| Brigatinib (Alunbrig)Verified drugbrigatinibPage | Drug | COC1=CC(=CC(=C1OC)OC)C2=NC(=C(N2)C3=CC=C(C… | ALK aminopyridine pharmacophore | 9%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy. | approved · ALK · Approved therapeutic. Brigatinib (Alunbrig) in this family map. |
| Crizotinib (Xalkori)Verified drugcrizotinibPage | Drug | C[C@@H](OC1=CC(=C(C=C1)CC2=CN=C(N=C2)N)Cl)… | ALK aminopyridine pharmacophore | 9%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy. | approved · ALK · ROS1 · Approved therapeutic. Crizotinib (Xalkori) in this family map. · CHEMBL601719 · CID 11626560 |
| Lorlatinib (Lorbrena)Verified druglorlatinibPage | Drug | CC1=CC(=CC(=C1)C2=NC(=C(N2)C3=CC=C(C=C3)NC… | ALK aminopyridine pharmacophore | 11%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy. | approved · ALK · Approved therapeutic. Lorlatinib (Lorbrena) in this family map. · CHEMBL3301622 · CID 71731823 |
| ALK macrocycle SAR analogExploratory analog (rule-generated)alk-macrocycle-analogPage | Derivative | CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)N=C5C=CC… | Alectinib (Alecensa) | 5%iStructural similarity calculated using Morgan fingerprint (RDKit circular fingerprint, radius 2, 2048 bits) with Tanimoto similarity. Structural similarity does not predict biological equivalence, potency, safety, or clinical efficacy. | SAR · macrocycle · SAR exploration node. Derived analog of parent node in ALK / ROS1 TKI chemical series. |