N-(2-(diethylamino)ethyl)-1-ethyl-5-(3-(3-methyl-4-((methylthio)methoxy)phenyl)pentan-3-yl)-1H-pyrrole-2-carboxamide

ID: ALA4288947

Chembl Id: CHEMBL4288947

PubChem CID: 145989687

Max Phase: Preclinical

Molecular Formula: C27H43N3O2S

Molecular Weight: 473.73

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCSC)c(C)c2)n1CC

Standard InChI:  InChI=1S/C27H43N3O2S/c1-8-27(9-2,22-13-15-24(21(6)19-22)32-20-33-7)25-16-14-23(30(25)12-5)26(31)28-17-18-29(10-3)11-4/h13-16,19H,8-12,17-18,20H2,1-7H3,(H,28,31)

Standard InChI Key:  VVNHJQNOXRZEDR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4288947

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Associated Targets(Human)

BXPC-3 (2997 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VDR Tclin Vitamin D receptor (26531 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VDR Tclin Retinoic acid receptor RXR-alpha/Vitamin D3 receptor (15 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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: 473.73Molecular Weight (Monoisotopic): 473.3076AlogP: 5.69#Rotatable Bonds: 14
Polar Surface Area: 46.50Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.04CX LogP: 5.90CX LogD: 4.25
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.36Np Likeness Score: -1.17

References

1. Kang ZS, Wang C, Han XL, Wang B, Yuan HL, Hou SY, Hao MX, Du JJ, Li YY, Zhou AW, Zhang C..  (2018)  Sulfonyl-containing phenyl-pyrrolyl pentane analogues: Novel non-secosteroidal vitamin D receptor modulators with favorable physicochemical properties, pharmacokinetic properties and anti-tumor activity.,  157  [PMID:30193216] [10.1016/j.ejmech.2018.08.085]

Source