(4S)-5-[[(1S)-2-[[(1S)-1-[[(1S)-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]-3-carboxy-propyl]carbamoyl]-2-methyl-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(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]-4-carboxy-butanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxo-pentanoic acid

ID: ALA5275572

Chembl Id: CHEMBL5275572

Max Phase: Preclinical

Molecular Formula: C197H305N59O59S

Molecular Weight: 4476.03

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(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)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/C197H305N59O59S/c1-17-98(8)154(189(311)222-99(9)158(208)280)253-184(306)136(85-145(206)267)244-179(301)135(84-144(205)266)242-168(290)121(49-36-73-218-196(213)214)228-178(300)134(83-143(204)265)241-167(289)120(48-35-72-217-195(211)212)227-165(287)118(46-29-33-70-201)233-191(313)156(102(12)260)255-185(307)137(86-146(207)268)243-172(294)126(66-74-316-16)232-173(295)127(75-95(2)3)236-177(299)133(81-108-89-219-114-42-25-24-41-112(108)114)240-171(293)125(61-65-150(274)275)234-188(310)153(97(6)7)252-182(304)131(77-104-37-20-18-21-38-104)238-170(292)124(60-64-149(272)273)230-163(285)115(43-26-30-67-198)224-159(281)100(10)223-162(284)119(47-34-71-216-194(209)210)226-164(286)116(44-27-31-68-199)225-169(291)123(59-63-148(270)271)231-180(302)138(87-151(276)277)245-174(296)128(76-96(4)5)235-175(297)129(79-106-50-54-110(262)55-51-106)237-166(288)117(45-28-32-69-200)229-186(308)140(92-257)248-176(298)130(80-107-52-56-111(263)57-53-107)239-181(303)139(88-152(278)279)246-187(309)141(93-258)249-192(314)157(103(13)261)254-183(305)132(78-105-39-22-19-23-40-105)247-190(312)155(101(11)259)251-147(269)91-220-161(283)122(58-62-142(203)264)250-193(315)197(14,15)256-160(282)113(202)82-109-90-215-94-221-109/h18-25,37-42,50-57,89-90,94-103,113,115-141,153-157,219,257-263H,17,26-36,43-49,58-88,91-93,198-202H2,1-16H3,(H2,203,264)(H2,204,265)(H2,205,266)(H2,206,267)(H2,207,268)(H2,208,280)(H,215,221)(H,220,283)(H,222,311)(H,223,284)(H,224,281)(H,225,291)(H,226,286)(H,227,287)(H,228,300)(H,229,308)(H,230,285)(H,231,302)(H,232,295)(H,233,313)(H,234,310)(H,235,297)(H,236,299)(H,237,288)(H,238,292)(H,239,303)(H,240,293)(H,241,289)(H,242,290)(H,243,294)(H,244,301)(H,245,296)(H,246,309)(H,247,312)(H,248,298)(H,249,314)(H,250,315)(H,251,269)(H,252,304)(H,253,306)(H,254,305)(H,255,307)(H,256,282)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H4,209,210,216)(H4,211,212,217)(H4,213,214,218)/t98-,99-,100-,101+,102+,103+,113-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,153-,154-,155-,156-,157-/m0/s1

Standard InChI Key:  KCNKCIVFMRBBHQ-NBXQFYRJSA-N

Alternative Forms

1. Parent:

   

   ALA5275572

   ---

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: 4476.03

Molecular Weight (Monoisotopic): 4473.2400

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