ID: ALA5188299

Max Phase: Preclinical

Molecular Formula: C188H291N47O59

Molecular Weight: 4153.67

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](CCCCN)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)N[C@@H](CCC(=O)O)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](CCCCNC(=O)COCCOCCNC(=O)CCCCN=[N+]=[N-])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(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C188H291N47O59/c1-15-16-17-18-19-20-21-22-23-24-25-26-33-56-145(247)208-126(187(291)292)64-69-146(248)209-125(186(289)290)63-68-144(246)198-72-41-37-53-120(212-174(277)135(89-151(255)256)226-182(285)140(97-238)230-185(288)157(108(14)241)234-178(281)132(84-110-47-31-28-32-48-110)227-184(287)156(107(13)240)231-147(249)94-203-162(265)122(61-66-141(191)243)214-180(283)138(95-236)228-161(264)116(190)87-113-93-197-99-204-113)166(269)229-139(96-237)181(284)213-119(51-36-40-71-189)165(268)220-130(85-111-57-59-114(242)60-58-111)172(275)218-129(82-102(6)7)170(273)224-134(88-150(253)254)175(278)215-124(65-70-149(251)252)167(270)211-121(54-44-74-201-188(194)195)163(266)207-104(10)159(262)206-105(11)160(263)210-118(52-38-42-73-199-148(250)98-294-79-78-293-77-76-200-143(245)55-39-43-75-205-235-196)164(267)223-136(90-152(257)258)176(279)221-131(83-109-45-29-27-30-46-109)177(280)232-154(103(8)9)183(286)216-123(62-67-142(192)244)168(271)222-133(86-112-92-202-117-50-35-34-49-115(112)117)173(276)219-127(80-100(2)3)169(272)217-128(81-101(4)5)171(274)225-137(91-153(259)260)179(282)233-155(106(12)239)158(193)261/h27-32,34-35,45-50,57-60,92-93,99-108,116,118-140,154-157,202,236-242H,15-26,33,36-44,51-56,61-91,94-98,189-190H2,1-14H3,(H2,191,243)(H2,192,244)(H2,193,261)(H,197,204)(H,198,246)(H,199,250)(H,200,245)(H,203,265)(H,206,262)(H,207,266)(H,208,247)(H,209,248)(H,210,263)(H,211,270)(H,212,277)(H,213,284)(H,214,283)(H,215,278)(H,216,286)(H,217,272)(H,218,275)(H,219,276)(H,220,268)(H,221,279)(H,222,271)(H,223,267)(H,224,273)(H,225,274)(H,226,285)(H,227,287)(H,228,264)(H,229,269)(H,230,288)(H,231,249)(H,232,280)(H,233,282)(H,234,281)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,289,290)(H,291,292)(H4,194,195,201)/t104-,105-,106+,107+,108+,116-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138+,139-,140-,154-,155-,156-,157-/m0/s1

Standard InChI Key:  QSFOHURNLGAWDN-ASDNTLDASA-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: 4153.67

Molecular Weight (Monoisotopic): 4151.1215

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