2-[(9R,15S,21S,27R)-15-(4-aminobutyl)-9,27-dibenzyl-19,25-bis(2-cyclopropylacetyl)-21-isobutyl-6,11,17,23,29-pentaoxo-13-(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: ALA4090299

PubChem CID: 137643753

Max Phase: Preclinical

Molecular Formula: C68H92N10O9S

Molecular Weight: 1225.61

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C68H92N10O9S/c1-48(2)34-57-40-77(66(85)37-52-21-22-52)45-61(80)71-56(20-12-13-32-69)39-76(64(83)30-27-49-14-6-3-7-15-49)44-62(81)73-58(35-50-16-8-4-9-17-50)41-75(43-60(70)79)65(84)31-33-88-47-54-25-28-55(29-26-54)68(87)74-59(36-51-18-10-5-11-19-51)42-78(46-63(82)72-57)67(86)38-53-23-24-53/h3-11,14-19,25-26,28-29,48,52-53,56-59H,12-13,20-24,27,30-47,69H2,1-2H3,(H2,70,79)(H,71,80)(H,72,82)(H,73,81)(H,74,87)/t56-,57-,58+,59+/m0/s1

Standard InChI Key:  XDLUBBDNOJWFDT-NWZNYKEQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4090299

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1225.61

Molecular Weight (Monoisotopic): 1224.6769

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. Shi Y, Challa S, Sang P, She F, Li C, Gray GM, Nimmagadda A, Teng P, Odom T, Wang Y, van der Vaart A, Li Q, Cai J..  (2017)  One-Bead-Two-Compound Thioether Bridged Macrocyclic γ-AApeptide Screening Library against EphA2.,  60  (22): [PMID:29111705] [10.1021/acs.jmedchem.7b01280]

Source

Source(1):

• Scientific Literature