ID: ALA4783505

Max Phase: Preclinical

Molecular Formula: C185H284N52O56S2

Molecular Weight: 4196.75

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSCC(=O)NCCCCCCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C185H284N52O56S2/c1-15-95(10)147(190)177(288)217-117(29-19-20-62-186)181(292)236-69-27-34-134(236)175(286)214-114(54-59-143(253)254)153(264)208-98(13)180(291)235-68-26-33-133(235)174(285)204-83-139(248)209-112(53-58-142(251)252)157(268)228-128(81-146(259)260)162(273)207-97(12)152(263)230-130(85-239)182(293)237-70-28-35-135(237)176(287)215-116(56-61-145(257)258)159(270)213-115(55-60-144(255)256)160(271)219-120(72-92(4)5)164(275)226-126(79-137(188)246)169(280)231-131-86-294-88-140(249)199-63-21-17-16-18-22-64-200-141(250)89-295-87-132(173(284)233-148(94(8)9)178(289)234-149(99(14)240)179(290)216-111(32-25-67-203-185(196)197)154(265)212-113(52-57-136(187)245)158(269)210-109(30-23-65-201-183(192)193)155(266)218-118(150(191)261)74-100-36-44-105(241)45-37-100)232-170(281)127(80-138(189)247)227-165(276)121(73-93(6)7)220-166(277)123(76-102-40-48-107(243)49-41-102)223-168(279)125(78-104-82-198-90-205-104)225-156(267)110(31-24-66-202-184(194)195)211-163(274)119(71-91(2)3)221-171(282)129(84-238)229-151(262)96(11)206-161(272)122(75-101-38-46-106(242)47-39-101)222-167(278)124(224-172(131)283)77-103-42-50-108(244)51-43-103/h36-51,82,90-99,109-135,147-149,238-244H,15-35,52-81,83-89,186,190H2,1-14H3,(H2,187,245)(H2,188,246)(H2,189,247)(H2,191,261)(H,198,205)(H,199,249)(H,200,250)(H,204,285)(H,206,272)(H,207,273)(H,208,264)(H,209,248)(H,210,269)(H,211,274)(H,212,265)(H,213,270)(H,214,286)(H,215,287)(H,216,290)(H,217,288)(H,218,266)(H,219,271)(H,220,277)(H,221,282)(H,222,278)(H,223,279)(H,224,283)(H,225,267)(H,226,275)(H,227,276)(H,228,268)(H,229,262)(H,230,263)(H,231,280)(H,232,281)(H,233,284)(H,234,289)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,192,193,201)(H4,194,195,202)(H4,196,197,203)/t95-,96-,97-,98-,99+,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-,135-,147-,148-,149-/m0/s1

Standard InChI Key:  TZXCTFYSQUFPOQ-JPKIITESSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4196.75

Molecular Weight (Monoisotopic): 4194.0415

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. Lear S,Pflimlin E,Zhou Z,Huang D,Weng S,Nguyen-Tran V,Joseph SB,Roller S,Peterson S,Li J,Tremblay M,Schultz PG,Shen W.  (2020)  Engineering of a Potent, Long-Acting NPY2R Agonist for Combination with a GLP-1R Agonist as a Multi-Hormonal Treatment for Obesity.,  63  (17.0): [PMID:32844654] [10.1021/acs.jmedchem.0c00740]

Source

Source(1):

• Scientific Literature