5-(3-((1r,4r)-4-((S)-1-((S)-2-((S)-1-((S)-2-((11S,14S,20S,23S)-27-amino-14-(4-aminobutyl)-23-carbamoyl-20-(hydroxymethyl)-2-(4-((4-nitrophenyl)diazenyl)phenyl)-5,12,15,18,21-pentaoxo-2,6,13,16,19,22-hexaazaheptacosan-11-ylcarbamoyl)pyrrolidin-1-yl)-1-oxopropan-2-ylcarbamoyl)pyrrolidin-1-yl)-1-oxopropan-2-ylcarbamoyl)cyclohexyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

ID: ALA4797220

Chembl Id: CHEMBL4797220

PubChem CID: 162674454

Max Phase: Preclinical

Molecular Formula: C83H107N19O19S

Molecular Weight: 1706.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H]1CC[C@H](NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)CC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCN(C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C83H107N19O19S/c1-47(89-74(109)49-17-19-50(20-18-49)91-83(122)92-53-25-32-58(61(42-53)82(117)118)72-59-33-30-56(104)43-68(59)121-69-44-57(105)31-34-60(69)72)80(115)100-39-10-15-66(100)78(113)90-48(2)81(116)101-40-11-16-67(101)79(114)96-64(14-6-9-38-87-70(106)35-41-99(3)54-26-21-51(22-27-54)97-98-52-23-28-55(29-24-52)102(119)120)76(111)95-63(13-5-8-37-85)75(110)88-45-71(107)93-65(46-103)77(112)94-62(73(86)108)12-4-7-36-84/h21-34,42-44,47-50,62-67,103-104H,4-20,35-41,45-46,84-85H2,1-3H3,(H2,86,108)(H,87,106)(H,88,110)(H,89,109)(H,90,113)(H,93,107)(H,94,112)(H,95,111)(H,96,114)(H,117,118)(H2,91,92,122)/b98-97+/t47-,48-,49-,50-,62-,63-,64-,65-,66-,67-/m0/s1

Standard InChI Key:  AYJSGXJLVUKJFK-WHPLNWIKSA-N

Alternative Forms

1. Parent:

   

   ALA4797220

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1706.95

Molecular Weight (Monoisotopic): 1705.7711

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References

1. Nakajima Y,Kawaguchi M,Ieda N,Nakagawa H.  (2021)  A Set of Highly Sensitive Sirtuin Fluorescence Probes for Screening Small-Molecular Sirtuin Defatty-Acylase Inhibitors.,  12  (4.0): [PMID:33859801] [10.1021/acsmedchemlett.1c00010]

Source

Source(1):

• Scientific Literature