dodecyl 2,6-bis((2-mercaptoethylamino)methyl)pyridin-4-ylcarbamate

ID: ALA4077053

Chembl Id: CHEMBL4077053

PubChem CID: 137652331

Max Phase: Preclinical

Molecular Formula: C24H44N4O2S2

Molecular Weight: 484.78

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCOC(=O)Nc1cc(CNCCS)nc(CNCCS)c1

Standard InChI:  InChI=1S/C24H44N4O2S2/c1-2-3-4-5-6-7-8-9-10-11-14-30-24(29)28-21-17-22(19-25-12-15-31)27-23(18-21)20-26-13-16-32/h17-18,25-26,31-32H,2-16,19-20H2,1H3,(H,27,28,29)

Standard InChI Key:  FDEYQKLBGZUQET-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4077053

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Associated Targets(Human)

ASPC1 (1310 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TRAF6 Tbio TNF receptor-associated factor 6 (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 484.78Molecular Weight (Monoisotopic): 484.2906AlogP: 5.59#Rotatable Bonds: 20
Polar Surface Area: 75.28Molecular Species: NEUTRALHBA: 7HBD: 5
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.79CX Basic pKa: 8.39CX LogP: 5.42CX LogD: 4.06
Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.12Np Likeness Score: -0.58

References

1. Tanaka A, Radwan MO, Hamasaki A, Ejima A, Obata E, Koga R, Tateishi H, Okamoto Y, Fujita M, Nakao M, Umezawa K, Tamanoi F, Otsuka M..  (2017)  A novel inhibitor of farnesyltransferase with a zinc site recognition moiety and a farnesyl group.,  27  (16): [PMID:28666734] [10.1016/j.bmcl.2017.06.047]
2. Radwan MO, Koga R, Hida T, Ejima T, Kanemaru Y, Tateishi H, Okamoto Y, Inoue JI, Fujita M, Otsuka M..  (2019)  Minimum structural requirements for inhibitors of the zinc finger protein TRAF6.,  29  (16): [PMID:31272791] [10.1016/j.bmcl.2019.06.050]

Source