ID: ALA5282576

Max Phase: Preclinical

Molecular Formula: C182H275N49O56S2

Molecular Weight: 4109.62

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)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)NCC(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C182H275N49O56S2/c1-90(2)66-117(160(267)208-116(58-65-289-14)159(266)215-124(74-136(188)243)169(276)227-145(95(9)237)176(283)197-81-139(246)230-63-30-42-133(230)174(281)222-130(85-235)172(279)220-128(83-233)152(259)196-79-137(244)200-94(8)180(287)231-64-31-43-134(231)175(282)219-127(82-232)148(189)255)210-164(271)123(72-102-77-194-108-37-22-21-36-106(102)108)214-173(280)132(87-288)224-177(284)144(92(5)6)226-167(274)121(68-98-32-17-15-18-33-98)212-158(265)115(54-57-141(249)250)206-154(261)110(38-23-26-59-183)202-149(256)93(7)201-153(260)113(41-29-62-193-181(190)191)204-155(262)111(39-24-27-60-184)203-157(264)114(53-56-140(247)248)207-165(272)125(75-142(251)252)216-161(268)118(67-91(3)4)209-162(269)119(70-100-44-48-104(240)49-45-100)211-156(263)112(40-25-28-61-185)205-170(277)129(84-234)221-163(270)120(71-101-46-50-105(241)51-47-101)213-166(273)126(76-143(253)254)217-171(278)131(86-236)223-179(286)147(97(11)239)228-168(275)122(69-99-34-19-16-20-35-99)218-178(285)146(96(10)238)225-138(245)80-195-151(258)109(52-55-135(187)242)198-88-182(12,13)229-150(257)107(186)73-103-78-192-89-199-103/h15-22,32-37,44-51,77-78,89-97,107,109-134,144-147,194,198,232-241,288H,23-31,38-43,52-76,79-88,183-186H2,1-14H3,(H2,187,242)(H2,188,243)(H2,189,255)(H,192,199)(H,195,258)(H,196,259)(H,197,283)(H,200,244)(H,201,260)(H,202,256)(H,203,264)(H,204,262)(H,205,277)(H,206,261)(H,207,272)(H,208,267)(H,209,269)(H,210,271)(H,211,263)(H,212,265)(H,213,273)(H,214,280)(H,215,266)(H,216,268)(H,217,278)(H,218,285)(H,219,282)(H,220,279)(H,221,270)(H,222,281)(H,223,286)(H,224,284)(H,225,245)(H,226,274)(H,227,276)(H,228,275)(H,229,257)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H4,190,191,193)/t93-,94-,95+,96+,97+,107-,109-,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-,144-,145-,146-,147-/m0/s1

Standard InChI Key:  IMZPOYFUQSTXPC-XMOOFPFESA-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: 4109.62

Molecular Weight (Monoisotopic): 4106.9619

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