4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N-(4-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-4-oxobutyl)picolinamide

ID: ALA5283948

Chembl Id: CHEMBL5283948

Max Phase: Preclinical

Molecular Formula: C46H48ClF3N8O7S

Molecular Weight: 949.45

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C46H48ClF3N8O7S/c1-26-39(66-25-54-26)28-9-7-27(8-10-28)23-53-42(62)37-21-31(59)24-58(37)43(63)40(45(2,3)4)57-38(60)6-5-18-52-41(61)36-22-33(17-19-51-36)65-32-14-11-29(12-15-32)55-44(64)56-30-13-16-35(47)34(20-30)46(48,49)50/h7-17,19-20,22,25,31,37,40,59H,5-6,18,21,23-24H2,1-4H3,(H,52,61)(H,53,62)(H,57,60)(H2,55,56,64)/t31-,37+,40-/m1/s1

Standard InChI Key:  DQWLHVNWDUFZCJ-JGTDPZFESA-N

Alternative Forms

  1. Parent:

    ALA5283948

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Associated Targets(Human)

EA.hy 926 (491 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRAF Tclin Serine/threonine-protein kinase B-raf (11587 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: 949.45Molecular Weight (Monoisotopic): 948.3007AlogP: 7.94#Rotatable Bonds: 15
Polar Surface Area: 203.98Molecular Species: NEUTRALHBA: 10HBD: 6
#RO5 Violations: 3HBA (Lipinski): 15HBD (Lipinski): 6#RO5 Violations (Lipinski): 4
CX Acidic pKa: 11.45CX Basic pKa: 4.02CX LogP: 5.24CX LogD: 5.24
Aromatic Rings: 5Heavy Atoms: 66QED Weighted: 0.06Np Likeness Score: -0.99

References

1. Si R, Liu N, Wang J, Zhang Q, Li Y, Pan X, Zhang J..  (2023)  Discovery of selective platelet-derived growth factor receptor-beta (PDGFR-β) bifunctional small-molecule degraders.,  77  [PMID:36508995] [10.1016/j.bmc.2022.117115]

Source