5-[[(5S)-6-amino-5-[3-[[2-[(9S,15S,21S,27S)-27-(4-aminobutyl)-15-benzyl-19-(3-cyclohexylpropanoyl)-9,21-diisobutyl-13-[2-(2-naphthyl)acetyl]-6,11,17,23,29-pentaoxo-25-(3-phenylpropanoyl)-3-thia-7,10,13,16,19,22,25,28-octazabicyclo[28.2.2]tetratriaconta-1(33),30(34),31-trien-7-yl]acetyl]amino]propanoylamino]-6-oxo-hexyl]carbamothioylamino]-2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid

ID: ALA5279002

Max Phase: Preclinical

Molecular Formula: C106H132N14O16S2

Molecular Weight: 1922.44

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H]1CN(CC(=O)NCCC(=O)N[C@@H](CCCCNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N[C@@H](CCCCN)CN(C(=O)CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)CN(C(=O)CCC2CCCCC2)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)Cc2ccc3ccccc3c2)CC(=O)N1

Standard InChI:  InChI=1S/C106H132N14O16S2/c1-69(2)52-81-61-118(64-94(124)109-50-46-93(123)116-90(103(108)132)29-17-19-49-110-106(137)115-79-38-41-86(89(57-79)105(134)135)102-87-42-39-84(121)58-91(87)136-92-59-85(122)40-43-88(92)102)100(130)47-51-138-68-74-30-36-77(37-31-74)104(133)114-80(28-16-18-48-107)60-117(98(128)44-33-71-20-8-5-9-21-71)65-95(125)111-82(53-70(3)4)62-119(99(129)45-34-72-22-10-6-11-23-72)66-96(126)113-83(55-73-24-12-7-13-25-73)63-120(67-97(127)112-81)101(131)56-75-32-35-76-26-14-15-27-78(76)54-75/h5,7-9,12-15,20-21,24-27,30-32,35-43,54,57-59,69-70,72,80-83,90,121H,6,10-11,16-19,22-23,28-29,33-34,44-53,55-56,60-68,107H2,1-4H3,(H2,108,132)(H,109,124)(H,111,125)(H,112,127)(H,113,126)(H,114,133)(H,116,123)(H,134,135)(H2,110,115,137)/t80-,81-,82-,83-,90-/m0/s1

Standard InChI Key:  UIPLJNOPDSIJLA-NPLZVCTMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5279002

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1922.44

Molecular Weight (Monoisotopic): 1920.9387

AlogP: ┄

#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. Gu M, Yu Y, Xue M, Jiang J, Cai J..  (2023)  The discovery of cyclic γ-AApeptides as the promising ligands targeting EP2.,  87  [PMID:36965536] [10.1016/j.bmcl.2023.129255]

Source

Source(1):

• Scientific Literature