(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-(pyridin-3-yl)pyrimidin-4-yl]methoxy)phenyl)propanoic acid

ID: ALA4782220

Chembl Id: CHEMBL4782220

PubChem CID: 162665022

Max Phase: Preclinical

Molecular Formula: C45H41ClFN7O5S

Molecular Weight: 846.38

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(-c5cccnc5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C45H41ClFN7O5S/c1-28-34(13-14-36(40(28)46)57-23-22-54-20-18-53(2)19-21-54)38-39-43(50-27-51-44(39)60-41(38)29-9-11-32(47)12-10-29)59-37(45(55)56)24-30-6-3-4-8-35(30)58-26-33-15-17-49-42(52-33)31-7-5-16-48-25-31/h3-17,25,27,37H,18-24,26H2,1-2H3,(H,55,56)/t37-/m1/s1

Standard InChI Key:  POCVSEAWQYWYHQ-DIPNUNPCSA-N

Alternative Forms

  1. Parent:

    ALA4782220

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Associated Targets(Human)

NCI-H929 (451 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AMO1 (116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 846.38Molecular Weight (Monoisotopic): 845.2562AlogP: 8.26#Rotatable Bonds: 15
Polar Surface Area: 135.92Molecular Species: ACIDHBA: 12HBD: 1
#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 1#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.12CX Basic pKa: 7.65CX LogP: 5.34CX LogD: 5.21
Aromatic Rings: 7Heavy Atoms: 60QED Weighted: 0.11Np Likeness Score: -1.12

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]

Source