(3S)-4-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-amino-2-oxo-1-(2-thienylmethyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2S,3S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-4-oxo-butanoic acid

ID: ALA5196271

PubChem CID: 168289274

Max Phase: Preclinical

Molecular Formula: C64H88N12O15S2

Molecular Weight: 1329.61

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccs1)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C64H88N12O15S2/c1-8-36(6)54(76-56(83)43(65)28-37-13-10-9-11-14-37)64(91)74-50(33-52(80)81)62(89)70-46(27-34(2)3)58(85)72-49(32-51(66)79)61(88)71-47(29-38-16-20-40(77)21-17-38)59(86)68-44(24-26-92-7)57(84)75-53(35(4)5)63(90)73-48(30-39-18-22-41(78)23-19-39)60(87)69-45(55(67)82)31-42-15-12-25-93-42/h9-23,25,34-36,43-50,53-54,77-78H,8,24,26-33,65H2,1-7H3,(H2,66,79)(H2,67,82)(H,68,86)(H,69,87)(H,70,89)(H,71,88)(H,72,85)(H,73,90)(H,74,91)(H,75,84)(H,76,83)(H,80,81)/t36-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/m0/s1

Standard InChI Key:  AJOXWRNRMMCBAB-RXXZTNDXSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5196271

    ---

Associated Targets(Human)

MKN-7 (272 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MKN-74 (303 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 1329.61Molecular Weight (Monoisotopic): 1328.5934AlogP: #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. Yoshida J, Takayama K, Kawada M..  (2022)  Short peptides derived from hGAPDH exhibit anti-cancer activity.,  71  [PMID:35964520] [10.1016/j.bmc.2022.116953]

Source