(R)-2-tert-Butoxycarbonylamino-3-[5-(4-trifluoromethyl-phenyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylsulfanyl]-propionic acid

ID: ALA4778879

PubChem CID: 162661248

Max Phase: Preclinical

Molecular Formula: C30H30F3NO4S

Molecular Weight: 557.63

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)O

Standard InChI:  InChI=1S/C30H30F3NO4S/c1-28(2,3)38-27(37)34-25(26(35)36)18-39-29(21-14-16-22(17-15-21)30(31,32)33)23-10-6-4-8-19(23)12-13-20-9-5-7-11-24(20)29/h4-11,14-17,25H,12-13,18H2,1-3H3,(H,34,37)(H,35,36)/t25-/m0/s1

Standard InChI Key:  OYHGBKXEMANJTC-VWLOTQADSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4778879

    ---

Associated Targets(Human)

KIF11 Tchem Kinesin-like protein 1 (1720 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 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: 557.63Molecular Weight (Monoisotopic): 557.1848AlogP: 6.81#Rotatable Bonds: 6
Polar Surface Area: 75.63Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.88CX Basic pKa: CX LogP: 7.64CX LogD: 4.41
Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.35Np Likeness Score: -0.23

References

1. Fukai R,Ogo N,Ichida T,Yamane M,Sawada JI,Miyoshi N,Murakami H,Asai A.  (2021)  Design, synthesis, and evaluation of a novel prodrug, a S-trityl--cysteine derivative targeting kinesin spindle protein.,  215  [PMID:33640763] [10.1016/j.ejmech.2021.113288]

Source