NA

ID: ALA4299255

Chembl Id: CHEMBL4299255

PubChem CID: 145948945

Max Phase: Preclinical

Molecular Formula: C92H147N19O12S3

Molecular Weight: 1807.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCSCc1cc2cc(c1)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]1C[C@@H]3CCCC[C@@H]3N1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)[C@H](N)CSC2

Standard InChI:  InChI=1S/C92H147N19O12S3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-31-48-124-57-65-50-66-52-67(51-65)59-126-61-76(82(95)115)105-81(114)43-26-20-30-45-101-84(117)75(56-79(94)112)110-85(118)70(39-32-46-102-91(96)97)106-89(122)78-55-68-38-27-28-41-77(68)111(78)90(123)71(40-33-47-103-92(98)99)107-88(121)74(54-64-36-23-18-24-37-64)109-86(119)72(49-62(2)3)108-87(120)73(53-63-34-21-17-22-35-63)104-80(113)42-25-19-29-44-100-83(116)69(93)60-125-58-66/h17-18,21-24,34-37,50-52,62,68-78H,4-16,19-20,25-33,38-49,53-61,93H2,1-3H3,(H2,94,112)(H2,95,115)(H,100,116)(H,101,117)(H,104,113)(H,105,114)(H,106,122)(H,107,121)(H,108,120)(H,109,119)(H,110,118)(H4,96,97,102)(H4,98,99,103)/t68-,69+,70-,71-,72+,73-,74-,75-,76+,77-,78-/m0/s1

Standard InChI Key:  KQKPARXKTVWERT-WBFSKXSESA-N

Alternative Forms

1. Parent:

   

   ALA4299255

   ---

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: 1807.51

Molecular Weight (Monoisotopic): 1806.0639

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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