ID: ALA5288119

Max Phase: Preclinical

Molecular Formula: C184H276N50O58S

Molecular Weight: 4148.59

Representations

Canonical SMILES:  CSCC[C@H](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](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(=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/C184H276N50O58S/c1-90(2)68-118(162(272)210-117(60-67-293-14)161(271)218-125(76-137(191)247)171(281)230-146(95(9)240)177(287)200-83-140(250)233-65-30-42-133(233)175(285)225-131(87-238)174(284)223-129(85-236)153(263)199-81-138(248)202-94(8)181(291)234-66-31-43-134(234)176(286)222-128(84-235)149(192)259)213-166(276)124(74-102-79-197-108-37-22-21-36-106(102)108)217-159(269)114(53-57-136(190)246)211-178(288)145(92(5)6)229-169(279)122(70-98-32-17-15-18-33-98)215-160(270)116(55-59-142(253)254)208-155(265)109(38-23-26-61-185)204-150(260)93(7)203-154(264)112(41-29-64-196-183(193)194)206-156(266)110(39-24-27-62-186)205-158(268)115(54-58-141(251)252)209-167(277)126(77-143(255)256)219-163(273)119(69-91(3)4)212-164(274)120(72-100-44-48-104(243)49-45-100)214-157(267)111(40-25-28-63-187)207-172(282)130(86-237)224-165(275)121(73-101-46-50-105(244)51-47-101)216-168(278)127(78-144(257)258)220-173(283)132(88-239)226-180(290)148(97(11)242)231-170(280)123(71-99-34-19-16-20-35-99)221-179(289)147(96(10)241)228-139(249)82-198-152(262)113(52-56-135(189)245)227-182(292)184(12,13)232-151(261)107(188)75-103-80-195-89-201-103/h15-22,32-37,44-51,79-80,89-97,107,109-134,145-148,197,235-244H,23-31,38-43,52-78,81-88,185-188H2,1-14H3,(H2,189,245)(H2,190,246)(H2,191,247)(H2,192,259)(H,195,201)(H,198,262)(H,199,263)(H,200,287)(H,202,248)(H,203,264)(H,204,260)(H,205,268)(H,206,266)(H,207,282)(H,208,265)(H,209,277)(H,210,272)(H,211,288)(H,212,274)(H,213,276)(H,214,267)(H,215,270)(H,216,278)(H,217,269)(H,218,271)(H,219,273)(H,220,283)(H,221,289)(H,222,286)(H,223,284)(H,224,275)(H,225,285)(H,226,290)(H,227,292)(H,228,249)(H,229,279)(H,230,281)(H,231,280)(H,232,261)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H4,193,194,196)/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-,145-,146-,147-,148-/m0/s1

Standard InChI Key:  LCVDJDFGKZCWIL-LBCGAXKZSA-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: 4148.59

Molecular Weight (Monoisotopic): 4145.9905

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