(3R,6S,9S,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R)-33-(2-amino-2-oxo-ethyl)-15,27-bis(3-guanidinopropyl)-6,30-bis[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-39-isopropyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracontane-3-carboxamide

ID: ALA5203308

Chembl Id: CHEMBL5203308

PubChem CID: 168293091

Max Phase: Preclinical

Molecular Formula: C88H116N24O22S

Molecular Weight: 1894.11

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C88H116N24O22S/c1-43(2)71-84(132)107-61(32-47-19-25-52(117)26-20-47)78(126)106-65(36-68(89)119)83(131)112-72(44(3)114)85(133)103-59(16-10-30-96-88(93)94)77(125)108-66(40-113)75(123)99-39-69(120)100-63(34-49-37-97-56-13-7-5-11-54(49)56)79(127)102-58(15-9-29-95-87(91)92)76(124)105-64(35-50-38-98-57-14-8-6-12-55(50)57)80(128)104-62(33-48-21-27-53(118)28-22-48)82(130)111-73(45(4)115)86(134)109-67(74(90)122)41-135-42-70(121)101-60(81(129)110-71)31-46-17-23-51(116)24-18-46/h5-8,11-14,17-28,37-38,43-45,58-67,71-73,97-98,113-118H,9-10,15-16,29-36,39-42H2,1-4H3,(H2,89,119)(H2,90,122)(H,99,123)(H,100,120)(H,101,121)(H,102,127)(H,103,133)(H,104,128)(H,105,124)(H,106,126)(H,107,132)(H,108,125)(H,109,134)(H,110,129)(H,111,130)(H,112,131)(H4,91,92,95)(H4,93,94,96)/t44-,45-,58+,59+,60-,61+,62+,63+,64+,65+,66+,67+,71+,72+,73+/m1/s1

Standard InChI Key:  KJKVPMRFUZKTEA-FPTHCTBMSA-N

Alternative Forms

1. Parent:

   

   ALA5203308

   ---

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: 1894.11

Molecular Weight (Monoisotopic): 1892.8417

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References

1. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(1):

• Scientific Literature