Oxyntomodulin

ID: ALA5219598

Chembl Id: CHEMBL5219598

PubChem CID: 168299178

Max Phase: Preclinical

Molecular Formula: C192H296N62O59S

Molecular Weight: 4448.92

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O

Standard InChI:  InChI=1S/C192H296N62O59S/c1-15-92(8)149(185(310)220-93(9)153(203)278)252-178(303)128(76-142(201)269)241-172(297)127(75-141(200)268)239-162(287)114(43-31-64-216-192(210)211)225-171(296)126(74-140(199)267)238-161(286)113(42-30-63-215-191(208)209)224-158(283)110(39-25-27-60-194)230-187(312)151(96(12)260)254-179(304)129(77-143(202)270)240-165(290)118(58-65-314-14)229-166(291)119(66-89(2)3)233-170(295)125(72-102-81-217-108-37-23-22-36-106(102)108)237-164(289)117(54-57-139(198)266)231-184(309)148(91(6)7)251-176(301)123(68-98-32-18-16-19-33-98)236-173(298)130(78-145(272)273)242-163(288)116(53-56-138(197)265)222-154(279)94(10)221-157(282)111(40-28-61-213-189(204)205)223-159(284)112(41-29-62-214-190(206)207)227-182(307)135(86-257)248-175(300)132(80-147(276)277)243-167(292)120(67-90(4)5)232-168(293)121(70-100-44-48-104(262)49-45-100)234-160(285)109(38-24-26-59-193)226-181(306)134(85-256)247-169(294)122(71-101-46-50-105(263)51-47-101)235-174(299)131(79-146(274)275)244-183(308)136(87-258)249-188(313)152(97(13)261)253-177(302)124(69-99-34-20-17-21-35-99)245-186(311)150(95(11)259)250-144(271)83-218-156(281)115(52-55-137(196)264)228-180(305)133(84-255)246-155(280)107(195)73-103-82-212-88-219-103/h16-23,32-37,44-51,81-82,88-97,107,109-136,148-152,217,255-263H,15,24-31,38-43,52-80,83-87,193-195H2,1-14H3,(H2,196,264)(H2,197,265)(H2,198,266)(H2,199,267)(H2,200,268)(H2,201,269)(H2,202,270)(H2,203,278)(H,212,219)(H,218,281)(H,220,310)(H,221,282)(H,222,279)(H,223,284)(H,224,283)(H,225,296)(H,226,306)(H,227,307)(H,228,305)(H,229,291)(H,230,312)(H,231,309)(H,232,293)(H,233,295)(H,234,285)(H,235,299)(H,236,298)(H,237,289)(H,238,286)(H,239,287)(H,240,290)(H,241,297)(H,242,288)(H,243,292)(H,244,308)(H,245,311)(H,246,280)(H,247,294)(H,248,300)(H,249,313)(H,250,271)(H,251,301)(H,252,303)(H,253,302)(H,254,304)(H,272,273)(H,274,275)(H,276,277)(H4,204,205,213)(H4,206,207,214)(H4,208,209,215)(H4,210,211,216)/t92-,93-,94-,95+,96+,97+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,148-,149-,150-,151-,152-/m0/s1

Standard InChI Key:  XIOAFDGKBAONSI-ZMYDTDHYSA-N

Alternative Forms

1. Parent:

   

   ALA5219598

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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: 4448.92

Molecular Weight (Monoisotopic): 4446.1788

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Jiang N, Jing L, Li Q, Su S, Yang Q, Zhou F, Chen X, Han J, Tang C, Tang W..  (2021)  Design of novel Xenopus GLP-1-based dual glucagon-like peptide 1 (GLP-1)/glucagon receptor agonists.,  212  [PMID:33422984] [10.1016/j.ejmech.2020.113118]

2. Ma T, Huo S, Xu B, Li F, Wang P, Liu Y, Lei H..  (2020)  A novel long-acting oxyntomodulin analogue eliminates diabetes and obesity in mice.,  203  [PMID:32682196] [10.1016/j.ejmech.2020.112496]

Source

Source(1):

• Scientific Literature