ID: ALA5272283

Max Phase: Preclinical

Molecular Formula: C199H308N60O59S

Molecular Weight: 4517.08

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](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](CCC(=O)O)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/C199H308N60O59S/c1-17-99(8)156(191(314)225-100(9)160(211)283)256-187(310)138(87-147(209)270)248-182(305)137(86-146(208)269)246-170(293)122(49-36-75-221-198(216)217)231-181(304)136(85-145(207)268)245-169(292)121(48-35-74-220-197(214)215)230-167(290)119(46-29-33-72-203)236-193(316)158(103(12)262)258-188(311)139(88-148(210)271)247-175(298)128(68-76-319-16)235-176(299)129(77-96(2)3)240-180(303)135(83-109-91-222-115-42-25-24-41-113(109)115)244-172(295)124(59-64-144(206)267)237-190(313)155(98(6)7)255-185(308)133(79-105-37-20-18-21-38-105)242-173(296)126(61-66-151(275)276)233-165(288)116(43-26-30-69-200)227-161(284)101(10)226-164(287)120(47-34-73-219-196(212)213)229-166(289)117(44-27-31-70-201)228-171(294)125(60-65-150(273)274)234-183(306)140(89-153(279)280)250-177(300)130(78-97(4)5)239-178(301)131(81-107-50-54-111(264)55-51-107)241-168(291)118(45-28-32-71-202)232-189(312)142(94-260)252-179(302)132(82-108-52-56-112(265)57-53-108)243-184(307)141(90-154(281)282)249-174(297)127(62-67-152(277)278)238-194(317)159(104(13)263)257-186(309)134(80-106-39-22-19-23-40-106)251-192(315)157(102(11)261)254-149(272)93-223-163(286)123(58-63-143(205)266)253-195(318)199(14,15)259-162(285)114(204)84-110-92-218-95-224-110/h18-25,37-42,50-57,91-92,95-104,114,116-142,155-159,222,260-265H,17,26-36,43-49,58-90,93-94,200-204H2,1-16H3,(H2,205,266)(H2,206,267)(H2,207,268)(H2,208,269)(H2,209,270)(H2,210,271)(H2,211,283)(H,218,224)(H,223,286)(H,225,314)(H,226,287)(H,227,284)(H,228,294)(H,229,289)(H,230,290)(H,231,304)(H,232,312)(H,233,288)(H,234,306)(H,235,299)(H,236,316)(H,237,313)(H,238,317)(H,239,301)(H,240,303)(H,241,291)(H,242,296)(H,243,307)(H,244,295)(H,245,292)(H,246,293)(H,247,298)(H,248,305)(H,249,297)(H,250,300)(H,251,315)(H,252,302)(H,253,318)(H,254,272)(H,255,308)(H,256,310)(H,257,309)(H,258,311)(H,259,285)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H4,212,213,219)(H4,214,215,220)(H4,216,217,221)/t99-,100-,101-,102+,103+,104+,114-,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-,142-,155-,156-,157-,158-,159-/m0/s1

Standard InChI Key:  HCIFOHLDEXHTDZ-MLZZYOPDSA-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: 4517.08

Molecular Weight (Monoisotopic): 4514.2666

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