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3-(4-(4-(4-(4-((R)-2-[14C]-acetamido-4-(1-methyl-4-(1-methyl-4-(1-methyl-4-(1-methyl-1H-imidazole-2-carboxamido)-1H-pyrrole-2-carboxamido)-1H-pyrrole-2-carboxamido)-1H-pyrrole-2-carboxamido)butanamido)-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-N-(3-(3-carboxybenzamido)propyl)-N-methylpropan-1-aminium

main product photo

ID: ALA3313962

PubChem CID: 118721849

Max Phase: Preclinical

Molecular Formula: C67H78N22O13

Molecular Weight: 1399.50

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  C[14C](=O)N[C@H](CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C)C(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)CCCNC(=O)c5cccc(C(=O)O)c5)n(C)c4)n(C)c3)n(C)c2)n1

Standard InChI:  InChI=1S/C67H78N22O13/c1-38(90)72-47(16-19-71-60(94)49-26-42(32-84(49)5)74-62(96)51-27-43(33-86(51)7)75-63(97)52-29-45(35-87(52)8)77-65(99)55-68-20-23-82(55)3)58(92)80-54-37-89(10)56(79-54)66(100)78-46-30-53(88(9)36-46)64(98)76-44-28-50(85(6)34-44)61(95)73-41-25-48(83(4)31-41)59(93)70-18-13-22-81(2)21-12-17-69-57(91)39-14-11-15-40(24-39)67(101)102/h11,14-15,20,23-37,47H,12-13,16-19,21-22H2,1-10H3,(H,69,91)(H,70,93)(H,71,94)(H,72,90)(H,73,95)(H,74,96)(H,75,97)(H,76,98)(H,77,99)(H,78,100)(H,80,92)(H,101,102)/t47-/m1/s1/i38+2

Standard InChI Key:  NYLYSEOEFVLSBX-WRWUNAOLSA-N

Molfile:  

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M  ISO  1  65  14
M  END

Associated Targets(non-human)

Tumor (97 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Kidney (1278 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Lung (1108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver (8163 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: 1399.50Molecular Weight (Monoisotopic): 1398.6119AlogP: ┄#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. Raskatov JA, Puckett JW, Dervan PB..  (2014)  A C-14 labeled Py-Im polyamide localizes to a subcutaneous prostate cancer tumor.,  22  (16): [PMID:24780272] [10.1016/j.bmc.2014.04.010]

Source

Source(1):

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