3,3'-((4R,7R,10S,13S,16S,19R)-19-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-4-((6S,9S,12R,15S)-1-amino-9-sec-butyl-6-carboxy-16-(4-hydroxyphenyl)-1-imino-12-isobutyl-8,11,14-trioxo-2,7,10,13-tetraazahexadecan-15-ylcarbamoyl)-7-benzyl-13-sec-butyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-10,16-diyl)dipropanoic acid

ID: ALA4469489

Chembl Id: CHEMBL4469489

PubChem CID: 155534025

Max Phase: Preclinical

Molecular Formula: C67H96N14O18S2

Molecular Weight: 1449.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C67H96N14O18S2/c1-7-36(5)54-64(96)73-44(24-26-52(84)85)57(89)76-48(31-38-13-10-9-11-14-38)60(92)79-51(34-101-100-33-50(62(94)72-45(58(90)80-54)25-27-53(86)87)78-56(88)43(68)30-39-16-20-41(82)21-17-39)63(95)77-49(32-40-18-22-42(83)23-19-40)59(91)75-47(29-35(3)4)61(93)81-55(37(6)8-2)65(97)74-46(66(98)99)15-12-28-71-67(69)70/h9-11,13-14,16-23,35-37,43-51,54-55,82-83H,7-8,12,15,24-34,68H2,1-6H3,(H,72,94)(H,73,96)(H,74,97)(H,75,91)(H,76,89)(H,77,95)(H,78,88)(H,79,92)(H,80,90)(H,81,93)(H,84,85)(H,86,87)(H,98,99)(H4,69,70,71)/t36-,37-,43-,44-,45-,46-,47+,48+,49-,50-,51-,54-,55-/m0/s1

Standard InChI Key:  HBJGGMQQUHUSAH-VZUMCMRBSA-N

Alternative Forms

1. Parent:

   

   ALA4469489

   ---

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: 1449.72

Molecular Weight (Monoisotopic): 1448.6468

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References

1. Jiang M, Peng L, Yang K, Wang T, Yan X, Jiang T, Xu J, Qi J, Zhou H, Qian N, Zhou Q, Chen B, Xu X, Deng L, Yang C..  (2019)  Development of Small-Molecules Targeting Receptor Activator of Nuclear Factor-κB Ligand (RANKL)-Receptor Activator of Nuclear Factor-κB (RANK) Protein-Protein Interaction by Structure-Based Virtual Screening and Hit Optimization.,  62  (11): [PMID:31082234] [10.1021/acs.jmedchem.8b02027]

Source

Source(1):

• Scientific Literature