(E/Z)-2-(((2R,5S,8S,11S,14S,17S,23S,26S,29S,32S)-17-ethyl-14-((1R,2R,E)-1-hydroxy-2-methylhex-4-enyl)-5,8,23,29-tetraisobutyl-11,26-diisopropyl-4,7,10,13,19,22,28,32-octamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl)methoxy)-N-(4-(phenyldiazenyl)phenyl)acetamide

ID: ALA1213211

Max Phase: Preclinical

Molecular Formula: C76H122N14O14

Molecular Weight: 1455.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(N=Nc3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

Standard InChI:  InChI=1S/C76H122N14O14/c1-24-26-30-50(15)66(93)65-70(97)79-55(25-2)71(98)84(17)41-62(92)85(18)57(37-44(3)4)69(96)81-63(48(11)12)75(102)86(19)58(38-45(5)6)68(95)77-51(16)67(94)80-56(42-104-43-61(91)78-52-33-35-54(36-34-52)83-82-53-31-28-27-29-32-53)72(99)87(20)59(39-46(7)8)73(100)88(21)60(40-47(9)10)74(101)89(22)64(49(13)14)76(103)90(65)23/h24,26-29,31-36,44-51,55-60,63-66,93H,25,30,37-43H2,1-23H3,(H,77,95)(H,78,91)(H,79,97)(H,80,94)(H,81,96)/b26-24+,83-82?/t50-,51+,55+,56-,57+,58+,59+,60+,63+,64+,65+,66-/m1/s1

Standard InChI Key:  CYAPGJRJAMPCRD-FWAZYHQBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1213211

   ---

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: 1455.90

Molecular Weight (Monoisotopic): 1454.9265

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. Zhang Y, Erdmann F, Fischer G..  (2009)  Augmented photoswitching modulates immune signaling.,  5  (10): [PMID:19734911] [10.1038/nchembio.214]

Source

Source(1):

• Scientific Literature