(2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[[(5Sa)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoro-2-furyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid

ID: ALA4788011

Chembl Id: CHEMBL4788011

PubChem CID: 135340137

Max Phase: Preclinical

Molecular Formula: C41H45ClFN7O5S

Molecular Weight: 802.37

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCn1nccc1COc1ccccc1C[C@@H](Nc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O

Standard InChI:  InChI=1S/C41H45ClFN7O5S/c1-4-5-16-50-28(14-15-46-50)24-54-31-9-7-6-8-27(31)23-30(41(51)52)47-39-36-35(38(33-12-13-34(43)55-33)56-40(36)45-25-44-39)29-10-11-32(37(42)26(29)2)53-22-21-49-19-17-48(3)18-20-49/h6-15,25,30H,4-5,16-24H2,1-3H3,(H,51,52)(H,44,45,47)/t30-/m1/s1

Standard InChI Key:  UOMCQWCGMKKFPA-SSEXGKCCSA-N

Alternative Forms

  1. Parent:

    ALA4788011

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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: 802.37Molecular Weight (Monoisotopic): 801.2875AlogP: 8.03#Rotatable Bonds: 17
Polar Surface Area: 131.01Molecular Species: ACIDHBA: 12HBD: 2
#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.23CX Basic pKa: 7.65CX LogP: 4.80CX LogD: 4.66
Aromatic Rings: 6Heavy Atoms: 56QED Weighted: 0.09Np Likeness Score: -1.14

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