ID: ALA5268054

Max Phase: Preclinical

Molecular Formula: C187H281N51O59S2

Molecular Weight: 4251.74

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(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C187H281N51O59S2/c1-91(2)68-119(164(276)213-118(60-67-299-14)163(275)221-126(76-139(194)251)173(285)234-148(96(9)244)180(292)203-83-142(254)237-65-30-42-135(237)178(290)227-131(86-241)176(288)225-129(84-239)155(267)202-81-140(252)205-95(8)184(296)238-66-31-43-136(238)179(291)228-132(87-242)177(289)230-134(89-298)151(195)263)216-168(280)125(74-103-79-200-109-37-22-21-36-107(103)109)220-161(273)115(53-57-138(193)250)214-181(293)147(93(5)6)233-171(283)123(70-99-32-17-15-18-33-99)218-162(274)117(55-59-144(257)258)211-157(269)110(38-23-26-61-188)207-152(264)94(7)206-156(268)113(41-29-64-199-186(196)197)209-158(270)111(39-24-27-62-189)208-160(272)116(54-58-143(255)256)212-169(281)127(77-145(259)260)222-165(277)120(69-92(3)4)215-166(278)121(72-101-44-48-105(247)49-45-101)217-159(271)112(40-25-28-63-190)210-174(286)130(85-240)226-167(279)122(73-102-46-50-106(248)51-47-102)219-170(282)128(78-146(261)262)223-175(287)133(88-243)229-183(295)150(98(11)246)235-172(284)124(71-100-34-19-16-20-35-100)224-182(294)149(97(10)245)232-141(253)82-201-154(266)114(52-56-137(192)249)231-185(297)187(12,13)236-153(265)108(191)75-104-80-198-90-204-104/h15-22,32-37,44-51,79-80,90-98,108,110-136,147-150,200,239-248,298H,23-31,38-43,52-78,81-89,188-191H2,1-14H3,(H2,192,249)(H2,193,250)(H2,194,251)(H2,195,263)(H,198,204)(H,201,266)(H,202,267)(H,203,292)(H,205,252)(H,206,268)(H,207,264)(H,208,272)(H,209,270)(H,210,286)(H,211,269)(H,212,281)(H,213,276)(H,214,293)(H,215,278)(H,216,280)(H,217,271)(H,218,274)(H,219,282)(H,220,273)(H,221,275)(H,222,277)(H,223,287)(H,224,294)(H,225,288)(H,226,279)(H,227,290)(H,228,291)(H,229,295)(H,230,289)(H,231,297)(H,232,253)(H,233,283)(H,234,285)(H,235,284)(H,236,265)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H4,196,197,199)/t94-,95-,96+,97+,98+,108-,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-,135-,136-,147-,148-,149-,150-/m0/s1

Standard InChI Key:  VKHVFRVAAWNLMK-RGTCEIBVSA-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: 4251.74

Molecular Weight (Monoisotopic): 4248.9997

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