SID29217960

ID: ALA1889041

Chembl Id: CHEMBL1889041

Cas Number: 67306-00-7

PubChem CID: 91694

Product Number: F114476M

Max Phase: Unknown

Molecular Formula: C19H31N

Molecular Weight: 273.46

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Fenpropidin | Patrol | Fenpropidin|67306-00-7|Patrol|Fenpropidine|1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine|1-(3-(4-tert-Butylphenyl)-2-methylpropyl)piperidine|Ro 12-3049|CHEBI:83291|1-(3-(4-(1,1-Dimethylethyl)phenyl)-2-methylpropyl)piperidine|Piperidine, 1-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-|845XW54F31|1-(3-(4-(tert-butyl)phenyl)-2-methylpropyl)piperidine|Ro-12-3049|Fenpropidin [BSI:ISO]|Piperidine, 1-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-|Fenpropidine [ISO-FrShow More

Canonical SMILES:  CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1

Standard InChI:  InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3

Standard InChI Key:  MGNFYQILYYYUBS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA1889041

    FENPROPIDIN

Associated Targets(Human)

POLK Tbio DNA polymerase kappa (8653 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver microsome (8277 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Sterol-8,7-isomerase (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
100283632 Cycloeucalenol cycloisomerase (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
100281352 Delta(14)-sterol reductase (13 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Blumeria graminis (462 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Puccinia recondita (281 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudoperonospora cubensis (1623 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Botrytis cinerea (4183 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cryptococcus neoformans (21258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Nakaseomyces glabratus (9108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida tropicalis (8381 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 273.46Molecular Weight (Monoisotopic): 273.2456AlogP: 4.65#Rotatable Bonds: 4
Polar Surface Area: 3.24Molecular Species: BASEHBA: 1HBD: 0
#RO5 Violations: 0HBA (Lipinski): 1HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 10.08CX LogP: 5.41CX LogD: 2.79
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.77Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 
2. Taton M, Benveniste P, Rahier A..  (1989)  Microsomal delta 8,14-sterol delta 14-reductase in higher plants. Characterization and inhibition by analogues of a presumptive carbocationic intermediate of the reduction reaction.,  185  (3): [PMID:2591378] [10.1111/j.1432-1033.1989.tb15156.x]
3. Kagabu S, Shimizu M, Mori M, Kurahashi Y, Yamaguchi I.  (2009)  N-Thiophenylethyl-2,2-dichloro-1-cyclopropanecarboxamides: modification of the amide part of carpropamid and examination of fungicidal activity,  34  (3): [10.1584/jpestics.G09-12]
4. Jachak GR, Ramesh R, Sant DG, Jorwekar SU, Jadhav MR, Tupe SG, Deshpande MV, Reddy DS..  (2015)  Silicon Incorporated Morpholine Antifungals: Design, Synthesis, and Biological Evaluation.,  (11): [PMID:26617963] [10.1021/acsmedchemlett.5b00245]
5. Unpublished dataset, 
6. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]