Bis(2N-[5-(3-amino-3-imminopropylcarbamoyl)-1-methyl-1H-3-pyrrolyl]-1-methyl-4-(1-methyl-1H-2-pyrrolylcarboxamido)-1H-2-pyrrolecarboxamide)2,6-pyridinedicarboxamide; dichloride

ID: ALA410827

PubChem CID: 49796441

Max Phase: Preclinical

Molecular Formula: C49H57Cl2N19O8

Molecular Weight: 1038.10

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCC(=N)N)n(C)c7)n(C)c6)n(C)c5)n4)cn3C)cn2C)cc1C(=O)NCCC(=N)N

Standard InChI:  InChI=1S/C49H55N19O8.2ClH/c1-63-22-28(14-34(63)44(71)54-12-10-40(50)51)58-48(75)38-18-30(24-67(38)5)60-46(73)36-16-26(20-65(36)3)56-42(69)32-8-7-9-33(62-32)43(70)57-27-17-37(66(4)21-27)47(74)61-31-19-39(68(6)25-31)49(76)59-29-15-35(64(2)23-29)45(72)55-13-11-41(52)53;;/h7-9,14-25H,10-13H2,1-6H3,(H3,50,51)(H3,52,53)(H,54,71)(H,55,72)(H,56,69)(H,57,70)(H,58,75)(H,59,76)(H,60,73)(H,61,74);2*1H

Standard InChI Key:  XQMFUUPPMAFBIS-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(Human)

CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Human immunodeficiency virus 1 (70413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Murine leukemia virus (47 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: 1038.10Molecular Weight (Monoisotopic): 1037.4481AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Wang W, Lown JW..  (1992)  Anti-HIV-I activity of linked lexitropsins.,  35  (15): [PMID:1322989] [10.1021/jm00093a023]

Source