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Peptide nucleic acid derivative

main product photo

ID: ALA3143835

PubChem CID: 90663616

Max Phase: Preclinical

Molecular Formula: C107H143N44O51P5

Molecular Weight: 3016.45

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CO[C@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](OP(=O)(O)O[C@@H]5CN(CCOCCOCC(=O)NCCOCCOCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn6cc(C)c(=O)[nH]c6=O)C(=O)Cn6cc(C)c(=O)[nH]c6=O)C(=O)Cn6cc(C)c(=O)[nH]c6=O)C(=O)Cn6cc(C)c(=O)[nH]c6=O)C[C@H](n6cnc7c(N)ncnc76)O5)[C@@H]4O)[C@@H]3OC)[C@@H]2O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O

Standard InChI:  InChI=1S/C107H143N44O51P5/c1-53-23-143(104(168)134-96(53)164)31-67(158)139(27-61(108)152)12-7-114-62(153)28-140(68(159)32-144-24-54(2)97(165)135-105(144)169)13-8-115-63(154)29-141(69(160)33-145-25-55(3)98(166)136-106(145)170)14-9-116-64(155)30-142(70(161)34-146-26-56(4)99(167)137-107(146)171)15-10-117-65(156)41-187-21-19-185-17-11-118-66(157)42-188-22-20-186-18-16-138-35-71(147-48-129-73-86(109)119-43-124-91(73)147)197-72(36-138)198-207(181,182)200-83-79(163)58(194-101(83)149-50-131-75-88(111)121-45-126-93(75)149)38-191-206(179,180)202-85-81(184-6)60(196-103(85)151-52-133-77-90(113)123-47-128-95(77)151)40-192-204(175,176)199-82-78(162)57(193-100(82)148-49-130-74-87(110)120-44-125-92(74)148)37-190-205(177,178)201-84-80(183-5)59(39-189-203(172,173)174)195-102(84)150-51-132-76-89(112)122-46-127-94(76)150/h23-26,43-52,57-60,71-72,78-85,100-103,162-163H,7-22,27-42H2,1-6H3,(H2,108,152)(H,114,153)(H,115,154)(H,116,155)(H,117,156)(H,118,157)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H2,109,119,124)(H2,110,120,125)(H2,111,121,126)(H2,112,122,127)(H2,113,123,128)(H,134,164,168)(H,135,165,169)(H,136,166,170)(H,137,167,171)(H2,172,173,174)/t57-,58-,59-,60-,71-,72-,78-,79-,80-,81-,82-,83-,84-,85-,100-,101-,102-,103-/m1/s1

Standard InChI Key:  ZXBURZAXYJLLCH-QMGUBRHZSA-N

Molfile:  

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M  END

Associated Targets(Human)

RNASEL Tchem RNase L (193 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: 3016.45Molecular Weight (Monoisotopic): 3014.8637AlogP: ┄#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 Z, Chen L, Bayly SF, Torrence PF..  (2000)  Convergent synthesis of ribonuclease L-active 2',5'-oligoadenylate-peptide nucleic acids.,  10  (12): [PMID:10890163] [10.1016/s0960-894x(00)00240-7]

Source

Source(1):

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