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(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]oxyacetyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

main product photo

ID: ALA4514281

PubChem CID: 155539306

Max Phase: Preclinical

Molecular Formula: C94H132N22O27

Molecular Weight: 2002.22

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

Standard InChI:  InChI=1S/C94H132N22O27/c1-42(2)31-60(106-67(120)40-141-116-48(10)94(139)37-55-71(66(38-94)143-69-36-56(95)76(123)47(9)142-69)80(127)73-72(78(55)125)77(124)54-15-12-18-65(140-11)70(54)79(73)126)87(134)108-57(16-13-29-102-92(97)98)83(130)107-58(17-14-30-103-93(99)100)84(131)112-63(34-50-21-25-53(119)26-22-50)90(137)114-74(44(5)6)91(138)113-64(35-51-39-101-41-104-51)89(136)110-61(32-43(3)4)88(135)109-59(27-28-68(121)122)85(132)111-62(33-49-19-23-52(118)24-20-49)86(133)105-45(7)82(129)115-75(46(8)117)81(96)128/h12,15,18-26,39,41-47,56-64,66,69,74-76,117-119,123,125,127,139H,13-14,16-17,27-38,40,95H2,1-11H3,(H2,96,128)(H,101,104)(H,105,133)(H,106,120)(H,107,130)(H,108,134)(H,109,135)(H,110,136)(H,111,132)(H,112,131)(H,113,138)(H,114,137)(H,115,129)(H,121,122)(H4,97,98,102)(H4,99,100,103)/b116-48+/t45-,46+,47-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-,69-,74-,75-,76+,94-/m0/s1

Standard InChI Key:  CANGFEKOAXERBX-JTAAKQHVSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4514281

    ---

Associated Targets(Human)

HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 2002.22Molecular Weight (Monoisotopic): 2000.9632AlogP: ┄#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. Kiss K, Biri-Kovács B, Szabó R, Ranđelović I, Enyedi KN, Schlosser G, Orosz Á, Kapuvári B, Tóvári J, Mező G..  (2019)  Sequence modification of heptapeptide selected by phage display as homing device for HT-29 colon cancer cells to improve the anti-tumour activity of drug delivery systems.,  176  [PMID:31100648] [10.1016/j.ejmech.2019.05.016]

Source

Source(1):

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