ID: ALA5287118

Max Phase: Preclinical

Molecular Formula: C196H304N62O58S

Molecular Weight: 4489.03

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](CCCCN)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/C196H304N62O58S/c1-17-96(8)152(187(312)224-97(9)156(207)281)255-182(307)133(82-144(205)270)245-176(301)132(81-143(204)269)243-166(291)119(48-35-70-220-195(214)215)230-175(300)131(80-142(203)268)242-165(290)118(47-34-69-219-194(212)213)228-161(286)115(44-28-31-66-199)234-189(314)154(100(12)262)257-183(308)134(83-145(206)271)244-169(294)123(63-71-317-16)233-170(295)124(72-93(2)3)237-174(299)130(78-106-87-221-112-41-25-24-40-110(106)112)241-168(293)121(58-61-141(202)267)235-186(311)151(95(6)7)254-180(305)128(74-102-36-20-18-21-37-102)240-178(303)136(85-149(277)278)246-163(288)113(42-26-29-64-197)226-157(282)98(10)225-160(285)116(45-32-67-217-192(208)209)227-162(287)117(46-33-68-218-193(210)211)229-167(292)122(59-62-147(273)274)232-177(302)135(84-148(275)276)247-171(296)125(73-94(4)5)236-172(297)126(76-104-49-53-108(264)54-50-104)238-164(289)114(43-27-30-65-198)231-184(309)138(90-259)250-173(298)127(77-105-51-55-109(265)56-52-105)239-179(304)137(86-150(279)280)248-185(310)139(91-260)251-190(315)155(101(13)263)256-181(306)129(75-103-38-22-19-23-39-103)249-188(313)153(99(11)261)253-146(272)89-222-159(284)120(57-60-140(201)266)252-191(316)196(14,15)258-158(283)111(200)79-107-88-216-92-223-107/h18-25,36-41,49-56,87-88,92-101,111,113-139,151-155,221,259-265H,17,26-35,42-48,57-86,89-91,197-200H2,1-16H3,(H2,201,266)(H2,202,267)(H2,203,268)(H2,204,269)(H2,205,270)(H2,206,271)(H2,207,281)(H,216,223)(H,222,284)(H,224,312)(H,225,285)(H,226,282)(H,227,287)(H,228,286)(H,229,292)(H,230,300)(H,231,309)(H,232,302)(H,233,295)(H,234,314)(H,235,311)(H,236,297)(H,237,299)(H,238,289)(H,239,304)(H,240,303)(H,241,293)(H,242,290)(H,243,291)(H,244,294)(H,245,301)(H,246,288)(H,247,296)(H,248,310)(H,249,313)(H,250,298)(H,251,315)(H,252,316)(H,253,272)(H,254,305)(H,255,307)(H,256,306)(H,257,308)(H,258,283)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H4,208,209,217)(H4,210,211,218)(H4,212,213,219)(H4,214,215,220)/t96-,97-,98-,99+,100+,101+,111-,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-,138-,139-,151-,152-,153-,154-,155-/m0/s1

Standard InChI Key:  IMMBYDPVJVGKBP-YWMXUDJCSA-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: 4489.03

Molecular Weight (Monoisotopic): 4486.2465

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