ID: ALA5180732

Max Phase: Preclinical

Molecular Formula: C189H296N50O56S

Molecular Weight: 4196.81

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(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[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)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)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](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](N)C(=O)O)C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C189H296N50O56S/c1-17-18-19-20-21-22-23-24-25-26-27-28-35-57-144(252)211-125(183(292)293)67-73-145(253)212-124(182(290)291)66-72-143(251)204-77-43-40-54-117(216-169(276)133(89-147(255)256)227-175(282)137(96-241)231-180(287)153(104(11)244)236-172(279)130(84-106-48-33-30-34-49-106)229-178(285)151(102(9)242)234-146(254)94-208-157(264)120(63-68-138(193)246)233-184(294)188(12,13)238-156(263)113(192)87-109-93-202-97-209-109)160(267)230-136(95-240)174(281)217-116(53-38-41-75-190)159(266)222-128(85-107-58-60-110(245)61-59-107)167(274)220-127(82-99(4)5)166(273)228-135(91-149(259)260)176(283)239-189(14,15)185(295)232-119(56-45-79-206-187(200)201)161(268)215-118(55-44-78-205-186(198)199)158(265)210-101(8)155(262)214-121(64-69-139(194)247)162(269)226-134(90-148(257)258)170(277)223-129(83-105-46-31-29-32-47-105)171(278)235-150(100(6)7)177(284)219-122(65-70-140(195)248)163(270)224-131(86-108-92-207-114-51-37-36-50-111(108)114)168(275)221-126(81-98(2)3)165(272)218-123(74-80-296-16)164(271)225-132(88-141(196)249)173(280)237-152(103(10)243)179(286)213-115(154(197)261)52-39-42-76-203-142(250)71-62-112(191)181(288)289/h29-34,36-37,46-51,58-61,92-93,97-104,112-113,115-137,150-153,207,240-245H,17-28,35,38-45,52-57,62-91,94-96,190-192H2,1-16H3,(H2,193,246)(H2,194,247)(H2,195,248)(H2,196,249)(H2,197,261)(H,202,209)(H,203,250)(H,204,251)(H,208,264)(H,210,265)(H,211,252)(H,212,253)(H,213,286)(H,214,262)(H,215,268)(H,216,276)(H,217,281)(H,218,272)(H,219,284)(H,220,274)(H,221,275)(H,222,266)(H,223,277)(H,224,270)(H,225,271)(H,226,269)(H,227,282)(H,228,273)(H,229,285)(H,230,267)(H,231,287)(H,232,295)(H,233,294)(H,234,254)(H,235,278)(H,236,279)(H,237,280)(H,238,263)(H,239,283)(H,255,256)(H,257,258)(H,259,260)(H,288,289)(H,290,291)(H,292,293)(H4,198,199,205)(H4,200,201,206)/t101-,102+,103+,104+,112-,113-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,150-,151-,152-,153-/m0/s1

Standard InChI Key:  RRZMQQCYMZLEDK-FNJHLGSQSA-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: 4196.81

Molecular Weight (Monoisotopic): 4194.1572

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. Palani A, Nawrocki AR, Orvieto F, Bianchi E, Mandić E, Pessi A, Huang C, Deng Q, Toussaint N, Walsh E, Reddy V, Ashley E, He H, Mumick S, Hawes B, Marsh D, Erion M, Nargund R, Carrington PE..  (2022)  Discovery of MK-1462: GLP-1 and Glucagon Receptor Dual Agonist for the Treatment of Obesity and Diabetes.,  13  (8.0): [PMID:35978682] [10.1021/acsmedchemlett.2c00217]

Source

Source(1):

• Scientific Literature