NA

ID: ALA3758826

Chembl Id: CHEMBL3758826

PubChem CID: 127028300

Max Phase: Preclinical

Molecular Formula: C75H113N19O12S2

Molecular Weight: 1536.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@@H](N)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)CCCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C75H113N19O12S2/c1-46(2)36-55-69(102)92-57(39-48-22-9-4-10-23-48)71(104)90-54(28-19-35-86-75(81)82)73(106)94-60-29-14-13-26-51(60)40-61(94)72(105)89-53(27-18-34-85-74(79)80)68(101)93-58(41-62(77)95)67(100)84-33-16-6-12-31-64(97)88-59(65(78)98)45-108-43-50-25-17-24-49(37-50)42-107-44-52(76)66(99)83-32-15-5-11-30-63(96)87-56(70(103)91-55)38-47-20-7-3-8-21-47/h3-4,7-10,17,20-25,37,46,51-61H,5-6,11-16,18-19,26-36,38-45,76H2,1-2H3,(H2,77,95)(H2,78,98)(H,83,99)(H,84,100)(H,87,96)(H,88,97)(H,89,105)(H,90,104)(H,91,103)(H,92,102)(H,93,101)(H4,79,80,85)(H4,81,82,86)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1

Standard InChI Key:  ITCWUFHMHTVRPO-XDODRLFFSA-N

Alternative Forms

1. Parent:

   

   ALA3758826

   ---

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: 1536.98

Molecular Weight (Monoisotopic): 1535.8258

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References

1. Micewicz ED, Bahattab OS, Willars GB, Waring AJ, Navab M, Whitelegge JP, McBride WH, Ruchala P..  (2015)  Small lipidated anti-obesity compounds derived from neuromedin U.,  101  [PMID:26204509] [10.1016/j.ejmech.2015.07.020]

Source

Source(1):

• Scientific Literature