2-[(9S,15S,21S,27S)-21-(4-aminobutyl)-15-benzyl-13-(3-cyclohexylpropanoyl)-25-(2-cyclopropylacetyl)-9,27-diisobutyl-6,11,17,23,29-pentaoxo-19-(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]acetamide

ID: ALA5282150

Max Phase: Preclinical

Molecular Formula: C69H102N10O9S

Molecular Weight: 1247.70

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H]1CN(CC(N)=O)C(=O)CCSCc2ccc(cc2)C(=O)N[C@@H](CC(C)C)CN(C(=O)CC2CC2)CC(=O)N[C@@H](CCCCN)CN(C(=O)CCc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)CCC2CCCCC2)CC(=O)N1

Standard InChI:  InChI=1S/C69H102N10O9S/c1-49(2)36-58-41-76(44-61(71)80)67(86)33-35-89-48-55-25-29-56(30-26-55)69(88)75-59(37-50(3)4)42-79(68(87)39-54-23-24-54)47-62(81)72-57(22-14-15-34-70)40-77(65(84)31-27-51-16-8-5-9-17-51)45-64(83)74-60(38-53-20-12-7-13-21-53)43-78(46-63(82)73-58)66(85)32-28-52-18-10-6-11-19-52/h5,7-9,12-13,16-17,20-21,25-26,29-30,49-50,52,54,57-60H,6,10-11,14-15,18-19,22-24,27-28,31-48,70H2,1-4H3,(H2,71,80)(H,72,81)(H,73,82)(H,74,83)(H,75,88)/t57-,58-,59-,60-/m0/s1

Standard InChI Key:  PKZDSKVYIAWODI-YKDOIGRJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5282150

   ---

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: 1247.70

Molecular Weight (Monoisotopic): 1246.7552

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