Isopropyl 1-allyl-2'-amino-6-chloro-1'-(isonicotinamido)-7',7'-dimethyl-2,5'-dioxo-1,1',2,4',5',6',7',8'-octahydro-3,4'-biquinoline-3'-carboxylate

ID: ALA2402141

PubChem CID: 71740222

Max Phase: Preclinical

Molecular Formula: C33H34ClN5O5

Molecular Weight: 616.12

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CCn1c(=O)c(C2C(C(=O)OC(C)C)=C(N)N(NC(=O)c3ccncc3)C3=C2C(=O)CC(C)(C)C3)cc2cc(Cl)ccc21

Standard InChI:  InChI=1S/C33H34ClN5O5/c1-6-13-38-23-8-7-21(34)14-20(23)15-22(31(38)42)26-27-24(16-33(4,5)17-25(27)40)39(29(35)28(26)32(43)44-18(2)3)37-30(41)19-9-11-36-12-10-19/h6-12,14-15,18,26H,1,13,16-17,35H2,2-5H3,(H,37,41)

Standard InChI Key:  LPBILSMOKANMMT-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Artemia (698 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycobacterium tuberculosis (203094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichophyton rubrum (3646 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas aeruginosa (123386 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Salmonella typhi (4293 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Clostridium tetani (653 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 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: 616.12Molecular Weight (Monoisotopic): 615.2248AlogP: 4.75#Rotatable Bonds: 7
Polar Surface Area: 136.62Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.07CX Basic pKa: 3.17CX LogP: 3.44CX LogD: 3.44
Aromatic Rings: 3Heavy Atoms: 44QED Weighted: 0.29Np Likeness Score: -1.05

References

1. Jardosh HH, Patel MP..  (2013)  Design and synthesis of biquinolone-isoniazid hybrids as a new class of antitubercular and antimicrobial agents.,  65  [PMID:23747804] [10.1016/j.ejmech.2013.05.003]

Source