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N-(3-(3,4-dichlorobenzylamino)propyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

ID: ALA5195316

Chembl Id: CHEMBL5195316

PubChem CID: 168289717

Max Phase: Preclinical

Molecular Formula: C18H16Cl2F6N2O2S

Molecular Weight: 509.30

Associated Items:

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCCNCc1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C18H16Cl2F6N2O2S/c19-15-3-2-11(6-16(15)20)10-27-4-1-5-28-31(29,30)14-8-12(17(21,22)23)7-13(9-14)18(24,25)26/h2-3,6-9,27-28H,1,4-5,10H2

Standard InChI Key:  IZDHPSYHYBWBOP-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5195316

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Associated Targets(Human)

MIA PaCa-2 (5949 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A2780 (11979 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BE(2)-C (181 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF-10A (2462 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ASPC1 (1310 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BXPC-3 (2997 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Capan-2 (270 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HPAC (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PANC-1 (6144 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

Calculated Properties

Molecular Weight: 509.30Molecular Weight (Monoisotopic): 508.0214AlogP: 5.49#Rotatable Bonds: 8
Polar Surface Area: 58.20Molecular Species: BASEHBA: 3HBD: 2
#RO5 Violations: 2HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.88CX Basic pKa: 9.01CX LogP: 4.79CX LogD: 3.51
Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.37Np Likeness Score: -1.44

References

1. Sun J, Ambrus JI, Baker JR, Russell CC, Cossar PJ, Sakoff JA, Scarlett CJ, McCluskey A..  (2022)  3,5-Bis(trifluoromethyl)phenylsulfonamides, a novel pancreatic cancer active lead. Investigation of the terminal aromatic moiety.,  61  [PMID:35114371] [10.1016/j.bmcl.2022.128591]

Source