SID24795275

ID: ALA1411641

Chembl Id: CHEMBL1411641

Cas Number: 141211-34-9

PubChem CID: 2130268

Max Phase: Preclinical

Molecular Formula: C13H18N2

Molecular Weight: 202.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCn1cnc2cc(C)c(C)cc21

Standard InChI:  InChI=1S/C13H18N2/c1-4-5-6-15-9-14-12-7-10(2)11(3)8-13(12)15/h7-9H,4-6H2,1-3H3

Standard InChI Key:  LHFOMDUUSOWVPJ-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

LMNA Tbio Prelamin-A/C (36751 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rorc Nuclear receptor ROR-gamma (89407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Botrytis cinerea (4183 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Agrobacterium sp. (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas viridiflava (56 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas savastanoi pv. glycinea (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas savastanoi pv. phaseolicola (86 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Xanthomonas campestris pv. campestris (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Xanthomonas phaseoli pv. phaseoli (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Xanthomonas euvesicatoria (74 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: 202.30Molecular Weight (Monoisotopic): 202.1470AlogP: 3.45#Rotatable Bonds: 3
Polar Surface Area: 17.82Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.00CX LogP: 3.83CX LogD: 3.82
Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.75Np Likeness Score: -1.53

References

1. PubChem BioAssay data set, 
2. Vlaovic D, Canadanovic-Brunet J, Balaz J, Juranic I, Djokovic D, Mackenzie K.  (1992)  Synthesis, AntiBacteriol, and Antifungal Activities of Some New Benzimidazoles,  56  (2): [10.1271/bbb.56.199]