ID: ALA1213210

Max Phase: Preclinical

Molecular Formula: C86H137N17O16S

Molecular Weight: 1697.21

Molecule Type: Small molecule

Representations

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=Nc3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)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/C86H137N17O16S/c1-24-26-29-54(15)75(107)74-79(111)90-60(25-2)80(112)97(17)44-70(106)98(18)63(40-48(3)4)78(110)93-71(52(11)12)84(116)99(19)64(41-49(5)6)77(109)87-55(16)76(108)91-61(81(113)100(20)65(42-50(7)8)82(114)101(21)66(43-51(9)10)83(115)102(22)73(53(13)14)85(117)103(74)23)45-119-46-69(105)89-57-34-38-59(39-35-57)96-95-58-36-32-56(33-37-58)88-68(104)31-28-27-30-67-72-62(47-120-67)92-86(118)94-72/h24,26,32-39,48-55,60-67,71-75,107H,25,27-31,40-47H2,1-23H3,(H,87,109)(H,88,104)(H,89,105)(H,90,111)(H,91,108)(H,93,110)(H2,92,94,118)/b26-24+,96-95?/t54-,55+,60+,61-,62+,63+,64+,65+,66+,67+,71+,72+,73+,74+,75-/m1/s1

Standard InChI Key:  DRYOHQIGNKGEAS-STSUPSDUSA-N

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

Properties

Molecular Weight: 1697.21

Molecular Weight (Monoisotopic): 1696.0150

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:

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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