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N-(5-(5-(4-(5-(5-(5-(4-(5-(5-(3-(5-(5-(5-(5-(3-(3-((3-aminopropyl)(methyl)amino)propylamino)-3-oxopropylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylamino)-3-oxopropylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylamino)-4-oxobutylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylamino)-4-oxobutanoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-yl)-1-methyl-1H-imidazole-5-carboxamide

main product photo

ID: ALA3235099

PubChem CID: 90670658

Max Phase: Preclinical

Molecular Formula: C91H110N30O16

Molecular Weight: 1880.08

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CN(CCCN)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCNC(=O)c7cc(NC(=O)c8cc(NC(=O)c9cc(NC(=O)CCC(=O)c%10cc(NC(=O)c%11cc(NC(=O)c%12cncn%12C)cn%11C)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C

Standard InChI:  InChI=1S/C91H110N30O16/c1-109(27-15-22-92)28-16-24-94-77(123)20-25-96-82(128)66-34-59(47-112(66)4)104-89(135)72-38-62(50-118(72)10)107-90(136)73-37-61(49-119(73)11)106-86(132)70-32-55(43-116(70)8)100-80(126)21-26-97-83(129)67-35-58(46-113(67)5)102-84(130)68-30-53(41-114(68)6)98-78(124)17-14-23-95-81(127)65-33-57(45-111(65)3)103-88(134)71-36-60(48-117(71)9)105-85(131)69-31-54(42-115(69)7)99-79(125)19-18-76(122)64-29-56(44-110(64)2)101-87(133)74-39-63(51-120(74)12)108-91(137)75-40-93-52-121(75)13/h29-52H,14-28,92H2,1-13H3,(H,94,123)(H,95,127)(H,96,128)(H,97,129)(H,98,124)(H,99,125)(H,100,126)(H,101,133)(H,102,130)(H,103,134)(H,104,135)(H,105,131)(H,106,132)(H,107,136)(H,108,137)

Standard InChI Key:  QWFZLOFKDSDQIV-UHFFFAOYSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Human papillomavirus type 16 (106 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

Biocomponents

Calculated Properties

Molecular Weight: 1880.08Molecular Weight (Monoisotopic): 1878.8716AlogP: ┄#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. Blackledge MS, Melander C..  (2013)  Programmable DNA-binding small molecules.,  21  (20): [PMID:23665141] [10.1016/j.bmc.2013.04.023]

Source

Source(1):

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