(4S)-5-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S,2R)-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-3-amino-1-[[(1S,2S)-1-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-oxo-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-oxo-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pentyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methyl-propanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]-5-oxo-pentanoic acid

ID: ALA5277323

Chembl Id: CHEMBL5277323

Max Phase: Preclinical

Molecular Formula: C195H300N62O59S

Molecular Weight: 4488.99

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](CCC(=O)O)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)Cc1c[nH]cn1)[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/C195H300N62O59S/c1-17-94(8)151(186(312)223-95(9)155(206)281)254-181(307)131(80-143(204)270)244-175(301)130(79-142(203)269)242-164(290)116(45-33-68-219-194(213)214)229-174(300)129(78-141(202)268)241-163(289)115(44-32-67-218-193(211)212)227-160(286)112(41-27-29-64-197)233-188(314)153(98(12)261)256-182(308)132(81-144(205)271)243-168(294)121(62-69-317-16)232-169(295)122(70-91(2)3)236-173(299)128(76-104-85-220-110-39-25-24-38-108(104)110)240-167(293)119(56-60-140(201)267)234-185(311)150(93(6)7)253-179(305)126(72-100-34-20-18-21-35-100)239-177(303)134(83-148(277)278)245-166(292)118(55-59-139(200)266)225-156(282)96(10)224-159(285)113(42-30-65-216-191(207)208)226-161(287)114(43-31-66-217-192(209)210)228-165(291)120(57-61-146(273)274)231-176(302)133(82-147(275)276)246-170(296)123(71-92(4)5)235-171(297)124(74-102-46-50-106(263)51-47-102)237-162(288)111(40-26-28-63-196)230-183(309)136(88-258)249-172(298)125(75-103-48-52-107(264)53-49-103)238-178(304)135(84-149(279)280)247-184(310)137(89-259)250-189(315)154(99(13)262)255-180(306)127(73-101-36-22-19-23-37-101)248-187(313)152(97(11)260)252-145(272)87-221-158(284)117(54-58-138(199)265)251-190(316)195(14,15)257-157(283)109(198)77-105-86-215-90-222-105/h18-25,34-39,46-53,85-86,90-99,109,111-137,150-154,220,258-264H,17,26-33,40-45,54-84,87-89,196-198H2,1-16H3,(H2,199,265)(H2,200,266)(H2,201,267)(H2,202,268)(H2,203,269)(H2,204,270)(H2,205,271)(H2,206,281)(H,215,222)(H,221,284)(H,223,312)(H,224,285)(H,225,282)(H,226,287)(H,227,286)(H,228,291)(H,229,300)(H,230,309)(H,231,302)(H,232,295)(H,233,314)(H,234,311)(H,235,297)(H,236,299)(H,237,288)(H,238,304)(H,239,303)(H,240,293)(H,241,289)(H,242,290)(H,243,294)(H,244,301)(H,245,292)(H,246,296)(H,247,310)(H,248,313)(H,249,298)(H,250,315)(H,251,316)(H,252,272)(H,253,305)(H,254,307)(H,255,306)(H,256,308)(H,257,283)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H4,207,208,216)(H4,209,210,217)(H4,211,212,218)(H4,213,214,219)/t94-,95-,96-,97+,98+,99+,109-,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-,137-,150-,151-,152-,153-,154-/m0/s1

Standard InChI Key:  FXXUVLAXMLVPGG-IDEQNZIDSA-N

Alternative Forms

1. Parent:

   

   ALA5277323

   ---

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: 4488.99

Molecular Weight (Monoisotopic): 4486.2101

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