N-(2-chloro-6-methylphenyl)-2-((6-(4-(4-(4-(4-(2,6-dioxopiperidin-3-yl)phenyl)piperazin-1-yl)-4-oxobutyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide

ID: ALA5276245

Chembl Id: CHEMBL5276245

Max Phase: Preclinical

Molecular Formula: C39H45ClN10O4S

Molecular Weight: 785.37

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCC(=O)N3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)n1

Standard InChI:  InChI=1S/C39H45ClN10O4S/c1-25-5-3-6-30(40)36(25)46-38(54)31-24-41-39(55-31)44-32-23-33(43-26(2)42-32)49-17-15-47(16-18-49)14-4-7-35(52)50-21-19-48(20-22-50)28-10-8-27(9-11-28)29-12-13-34(51)45-37(29)53/h3,5-6,8-11,23-24,29H,4,7,12-22H2,1-2H3,(H,46,54)(H,45,51,53)(H,41,42,43,44)

Standard InChI Key:  UVLQOVGDDSJYRQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5276245

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Associated Targets(Human)

CRBN Tclin Protein cereblon/DNA damage-binding protein 1 (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KOPTK1 (43 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 785.37Molecular Weight (Monoisotopic): 784.3034AlogP: 4.97#Rotatable Bonds: 11
Polar Surface Area: 156.00Molecular Species: BASEHBA: 12HBD: 3
#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.49CX Basic pKa: 8.55CX LogP: 5.09CX LogD: 4.89
Aromatic Rings: 4Heavy Atoms: 55QED Weighted: 0.18Np Likeness Score: -1.67

References

1. Jarusiewicz JA, Yoshimura S, Mayasundari A, Actis M, Aggarwal A, McGowan K, Yang L, Li Y, Fu X, Mishra V, Heath R, Narina S, Pruett-Miller SM, Nishiguchi G, Yang JJ, Rankovic Z..  (2023)  Phenyl Dihydrouracil: An Alternative Cereblon Binder for PROTAC Design.,  14  (2.0): [PMID:36793425] [10.1021/acsmedchemlett.2c00436]

Source