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N1-(1-(4-(5-chloro-4-(2-(dimethylphosphoryl)phenylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)piperidin-4-yl)-N7-((S)-1-((2S,4R)-4-hydroxy-2-(4-(4-methylthiazol-5-yl)benzylcarbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)heptanediamide ID: ALA4758280
PubChem CID: 141762811
Max Phase: Preclinical
Molecular Formula: C53H68ClN10O7PS
Molecular Weight: 1055.68
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(N2CCC(NC(=O)CCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Standard InChI: InChI=1S/C53H68ClN10O7PS/c1-33-47(73-32-57-33)35-19-17-34(18-20-35)29-55-50(68)42-28-38(65)31-64(42)51(69)48(53(2,3)4)61-46(67)16-10-8-9-15-45(66)58-36-23-25-63(26-24-36)37-21-22-40(43(27-37)71-5)60-52-56-30-39(54)49(62-52)59-41-13-11-12-14-44(41)72(6,7)70/h11-14,17-22,27,30,32,36,38,42,48,65H,8-10,15-16,23-26,28-29,31H2,1-7H3,(H,55,68)(H,58,66)(H,61,67)(H2,56,59,60,62)/t38-,42+,48-/m1/s1
Standard InChI Key: HTBVHUGFTDJFFU-AQHSYVBPSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 1055.68Molecular Weight (Monoisotopic): 1054.4419AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
References 1. Sun N,Ren C,Kong Y,Zhong H,Chen J,Li Y,Zhang J,Zhou Y,Qiu X,Lin H,Song X,Yang X,Jiang B. (2020) Development of a Brigatinib degrader (SIAIS117) as a potential treatment for ALK positive cancer resistance., 193 [PMID:32179332 ] [10.1016/j.ejmech.2020.112190 ]
