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(2R)-2-[[(5Sa)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid ID: ALA4762804
PubChem CID: 135340029
Max Phase: Preclinical
Molecular Formula: C47H45ClFN7O5S
Molecular Weight: 874.44
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Nc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
Standard InChI: InChI=1S/C47H45ClFN7O5S/c1-29-34(16-17-39(42(29)48)60-25-24-56-22-20-55(2)21-23-56)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)54-36(47(57)58)26-31-8-4-6-10-37(31)61-27-33-18-19-50-44(53-33)35-9-5-7-11-38(35)59-3/h4-19,28,36H,20-27H2,1-3H3,(H,57,58)(H,51,52,54)/t36-/m1/s1
Standard InChI Key: NBODRQUVHHMFOO-PSXMRANNSA-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: 874.44Molecular Weight (Monoisotopic): 873.2875AlogP: 8.90#Rotatable Bonds: 16Polar Surface Area: 135.06Molecular Species: ACIDHBA: 12HBD: 2#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 3CX Acidic pKa: 4.40CX Basic pKa: 7.65CX LogP: 6.16CX LogD: 6.03Aromatic Rings: 7Heavy Atoms: 62QED Weighted: 0.10Np Likeness Score: -1.08
References 1. Szlavik Z,Csekei M,Paczal A,Szabo ZB,Sipos S,Radics G,Proszenyak A,Balint B,Murray J,Davidson J,Chen I,Dokurno P,Surgenor AE,Daniels ZM,Hubbard RE,Le Toumelin-Braizat G,Claperon A,Lysiak-Auvity G,Girard AM,Bruno A,Chanrion M,Colland F,Maragno AL,Demarles D,Geneste O,Kotschy A. (2020) Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor., 63 (22): [PMID:33146521 ] [10.1021/acs.jmedchem.0c01234 ]
