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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]oxy)-3-(2-([2-(3-methylpyridin-4-yl)pyrimidin-4-yl]methoxy)phenyl)propanoic acid ID: ALA4776083
PubChem CID: 162643053
Max Phase: Preclinical
Molecular Formula: C46H43ClFN7O5S
Molecular Weight: 860.41
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cnccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
Standard InChI: InChI=1S/C46H43ClFN7O5S/c1-28-25-49-16-15-34(28)43-50-17-14-33(53-43)26-59-36-7-5-4-6-31(36)24-38(46(56)57)60-44-40-39(42(61-45(40)52-27-51-44)30-8-10-32(48)11-9-30)35-12-13-37(41(47)29(35)2)58-23-22-55-20-18-54(3)19-21-55/h4-17,25,27,38H,18-24,26H2,1-3H3,(H,56,57)/t38-/m1/s1
Standard InChI Key: AICMIYUBSKBZKC-KXQOOQHDSA-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: 860.41Molecular Weight (Monoisotopic): 859.2719AlogP: 8.57#Rotatable Bonds: 15Polar Surface Area: 135.92Molecular Species: ACIDHBA: 12HBD: 1#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 1#RO5 Violations (Lipinski): 3CX Acidic pKa: 4.12CX Basic pKa: 7.65CX LogP: 5.84CX LogD: 5.71Aromatic Rings: 7Heavy Atoms: 61QED Weighted: 0.11Np Likeness Score: -1.02
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 ]
