ID: ALA5197522

Max Phase: Preclinical

Molecular Formula: C186H286N48O57

Molecular Weight: 4106.61

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](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@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C186H286N48O57/c1-19-20-21-22-23-24-25-26-27-28-29-30-37-54-143(248)205-120(182(287)288)64-70-144(249)206-119(181(285)286)63-69-142(247)197-71-42-40-51-113(208-168(272)131(84-146(251)252)222-175(279)136(92-237)227-180(284)152(103(16)240)231-171(275)128(79-105-47-35-32-36-48-105)224-178(282)150(101(14)238)229-145(250)89-200-156(260)116(59-65-137(188)242)209-173(277)134(90-235)225-155(259)111(187)82-108-88-196-93-201-108)159(263)226-135(91-236)174(278)216-125(77-97(8)9)163(267)217-126(80-106-55-57-109(241)58-56-106)166(270)214-124(76-96(6)7)165(269)223-133(86-148(255)256)176(280)233-186(17,18)184(291)228-115(53-44-72-198-185(193)194)157(261)204-99(12)153(257)203-100(13)154(258)207-117(60-66-138(189)243)160(264)221-132(85-147(253)254)169(273)218-127(78-104-45-33-31-34-46-104)170(274)230-149(98(10)11)177(281)211-118(61-67-139(190)244)161(265)219-129(81-107-87-199-112-50-39-38-49-110(107)112)167(271)215-122(74-94(2)3)162(266)213-123(75-95(4)5)164(268)220-130(83-141(192)246)172(276)232-151(102(15)239)179(283)210-114(52-41-43-73-202-234-195)158(262)212-121(183(289)290)62-68-140(191)245/h31-36,38-39,45-50,55-58,87-88,93-103,111,113-136,149-152,199,235-241H,19-30,37,40-44,51-54,59-86,89-92,187H2,1-18H3,(H2,188,242)(H2,189,243)(H2,190,244)(H2,191,245)(H2,192,246)(H,196,201)(H,197,247)(H,200,260)(H,203,257)(H,204,261)(H,205,248)(H,206,249)(H,207,258)(H,208,272)(H,209,277)(H,210,283)(H,211,281)(H,212,262)(H,213,266)(H,214,270)(H,215,271)(H,216,278)(H,217,267)(H,218,273)(H,219,265)(H,220,268)(H,221,264)(H,222,279)(H,223,269)(H,224,282)(H,225,259)(H,226,263)(H,227,284)(H,228,291)(H,229,250)(H,230,274)(H,231,275)(H,232,276)(H,233,280)(H,251,252)(H,253,254)(H,255,256)(H,285,286)(H,287,288)(H,289,290)(H4,193,194,198)/t99-,100-,101+,102+,103+,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-,149-,150-,151-,152-/m0/s1

Standard InChI Key:  RDHIMBFYJQDFIZ-YZLYSIFOSA-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: 4106.61

Molecular Weight (Monoisotopic): 4104.0956

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. Huang C, Palani A, Yang Z, Deng Q, Reddy V, Nargund RP, Lin S, Altezza S, Bianchi E, Orvieto F, Carrington P..  (2022)  Discovery of Insulin/GLP-1/Glucagon Triagonists for the Treatment of Diabetes and Obesity.,  13  (8.0): [PMID:35978702] [10.1021/acsmedchemlett.2c00218]

Source

Source(1):

• Scientific Literature