Gal-S2

ID: ALA2324950

Chembl Id: CHEMBL2324950

PubChem CID: 71508528

Max Phase: Preclinical

Molecular Formula: C102H166N26O23

Molecular Weight: 2124.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O

Standard InChI:  InChI=1S/C102H166N26O23/c1-58(2)47-72(87(138)112-56-83(135)128-46-28-35-79(128)97(148)127-102(10)41-23-15-13-12-14-22-40-101(9,99(150)123-68(85(108)136)31-18-24-42-103)126-96(147)71(34-21-27-45-106)117-88(139)69(32-19-25-43-104)116-89(140)70(124-100(102)151)33-20-26-44-105)118-90(141)73(48-59(3)4)119-92(143)75(50-63-36-38-65(131)39-37-63)114-82(134)55-111-86(137)61(7)113-95(146)78(57-129)122-93(144)77(52-80(107)132)120-91(142)74(49-60(5)6)121-98(149)84(62(8)130)125-94(145)76(115-81(133)54-109-11)51-64-53-110-67-30-17-16-29-66(64)67/h12-13,16-17,29-30,36-39,53,58-62,68-79,84,109-110,129-131H,14-15,18-28,31-35,40-52,54-57,103-106H2,1-11H3,(H2,107,132)(H2,108,136)(H,111,137)(H,112,138)(H,113,146)(H,114,134)(H,115,133)(H,116,140)(H,117,139)(H,118,141)(H,119,143)(H,120,142)(H,121,149)(H,122,144)(H,123,150)(H,124,151)(H,125,145)(H,126,147)(H,127,148)/b13-12-/t61-,62+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,84-,101-,102-/m0/s1

Standard InChI Key:  YNKZSERNMFMKEM-SYMLQIECSA-N

Alternative Forms

1. Parent:

   

   ALA2324950

   (2S)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(3S,6S,9S,12S,16Z,21S)-3,6,9-tris(4-aminobutyl)-21-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-12,21-dimethyl-2,5,8,11-tetra

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: 2124.61

Molecular Weight (Monoisotopic): 2123.2619

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References

1. Green BR, Klein BD, Lee HK, Smith MD, Steve White H, Bulaj G..  (2013)  Cyclic analogs of galanin and neuropeptide Y by hydrocarbon stapling.,  21  (1): [PMID:23176753] [10.1016/j.bmc.2012.10.026]

Source

Source(1):

• Scientific Literature