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

ID: ALA4290851

Chembl Id: CHEMBL4290851

PubChem CID: 145988241

Max Phase: Preclinical

Molecular Formula: C32H45N3O4S

Molecular Weight: 567.80

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCS(=O)(=O)c3ccccc3)c(C)c2)cn1CC

Standard InChI:  InChI=1S/C32H45N3O4S/c1-7-32(8-2,27-22-29(35(11-5)23-27)31(36)33-19-20-34(9-3)10-4)26-17-18-30(25(6)21-26)39-24-40(37,38)28-15-13-12-14-16-28/h12-18,21-23H,7-11,19-20,24H2,1-6H3,(H,33,36)

Standard InChI Key:  WQAGUZXTQVTIRL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4290851

    ---

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: 567.80Molecular Weight (Monoisotopic): 567.3131AlogP: 5.80#Rotatable Bonds: 15
Polar Surface Area: 80.64Molecular Species: BASEHBA: 6HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.04CX LogP: 6.03CX LogD: 4.39
Aromatic Rings: 3Heavy Atoms: 40QED Weighted: 0.25Np Likeness Score: -1.20

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