ID: ALA5285379

Max Phase: Preclinical

Molecular Formula: C193H298N62O58S

Molecular Weight: 4446.95

Representations

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(C)(C)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/C193H298N62O58S/c1-17-93(8)149(184(309)221-94(9)153(204)278)252-178(303)129(78-142(202)269)241-172(297)128(77-141(201)268)239-162(287)115(45-33-66-217-192(211)212)226-171(296)127(76-140(200)267)238-161(286)114(44-32-65-216-191(209)210)225-158(283)111(41-27-29-62-195)230-186(311)151(97(12)260)254-179(304)130(79-143(203)270)240-165(290)119(60-67-314-16)229-166(291)120(68-90(2)3)233-170(295)126(74-103-83-218-109-39-25-24-38-107(103)109)237-164(289)118(56-59-139(199)266)231-183(308)148(92(6)7)251-176(301)124(70-99-34-20-18-21-35-99)236-173(298)131(80-145(272)273)242-163(288)117(55-58-138(198)265)223-154(279)95(10)222-157(282)112(42-30-63-214-189(205)206)224-159(284)113(43-31-64-215-190(207)208)228-181(306)135(87-257)247-175(300)133(82-147(276)277)243-167(292)121(69-91(4)5)232-168(293)122(72-101-46-50-105(262)51-47-101)234-160(285)110(40-26-28-61-194)227-180(305)134(86-256)246-169(294)123(73-102-48-52-106(263)53-49-102)235-174(299)132(81-146(274)275)244-182(307)136(88-258)248-187(312)152(98(13)261)253-177(302)125(71-100-36-22-19-23-37-100)245-185(310)150(96(11)259)250-144(271)85-219-156(281)116(54-57-137(197)264)249-188(313)193(14,15)255-155(280)108(196)75-104-84-213-89-220-104/h18-25,34-39,46-53,83-84,89-98,108,110-136,148-152,218,256-263H,17,26-33,40-45,54-82,85-88,194-196H2,1-16H3,(H2,197,264)(H2,198,265)(H2,199,266)(H2,200,267)(H2,201,268)(H2,202,269)(H2,203,270)(H2,204,278)(H,213,220)(H,219,281)(H,221,309)(H,222,282)(H,223,279)(H,224,284)(H,225,283)(H,226,296)(H,227,305)(H,228,306)(H,229,291)(H,230,311)(H,231,308)(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,244,307)(H,245,310)(H,246,294)(H,247,300)(H,248,312)(H,249,313)(H,250,271)(H,251,301)(H,252,303)(H,253,302)(H,254,304)(H,255,280)(H,272,273)(H,274,275)(H,276,277)(H4,205,206,214)(H4,207,208,215)(H4,209,210,216)(H4,211,212,217)/t93-,94-,95-,96+,97+,98+,108-,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:  ROJSRCBJNYSQLT-CBDDOTRXSA-N

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

Properties

Molecular Weight: 4446.95

Molecular Weight (Monoisotopic): 4444.1996

AlogP:

#Rotatable Bonds:

Polar Surface Area:

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. 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