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(2R)-2-[[(5Sa)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-prop-1-ynyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid ID: ALA4754629
PubChem CID: 135340061
Max Phase: Preclinical
Molecular Formula: C44H44ClN7O5S
Molecular Weight: 818.40
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC#Cc1sc2ncnc(N[C@H](Cc3ccccc3OCc3ccnc(-c4ccccc4OC)n3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
Standard InChI: InChI=1S/C44H44ClN7O5S/c1-5-10-37-38(31-15-16-36(40(45)28(31)2)56-24-23-52-21-19-51(3)20-22-52)39-42(47-27-48-43(39)58-37)50-33(44(53)54)25-29-11-6-8-13-34(29)57-26-30-17-18-46-41(49-30)32-12-7-9-14-35(32)55-4/h6-9,11-18,27,33H,19-26H2,1-4H3,(H,53,54)(H,47,48,50)/t33-/m1/s1
Standard InChI Key: IEFFHFKXSCXKRI-MGBGTMOVSA-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: 818.40Molecular Weight (Monoisotopic): 817.2813AlogP: 7.47#Rotatable Bonds: 15Polar Surface Area: 135.06Molecular Species: ACIDHBA: 12HBD: 2#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 3CX Acidic pKa: 4.16CX Basic pKa: 7.65CX LogP: 5.49CX LogD: 5.36Aromatic Rings: 6Heavy Atoms: 58QED Weighted: 0.10Np Likeness Score: -0.85
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 ]
