ID: ALA4779809

Max Phase: Preclinical

Molecular Formula: C174H270N48O54S2

Molecular Weight: 3962.49

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](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C174H270N48O54S2/c1-17-87(12)136(179)166(271)202-108(26-18-19-59-175)170(275)221-64-24-31-125(221)164(269)199-105(51-56-132(236)237)142(247)193-90(15)169(274)220-63-23-30-124(220)163(268)190-77-130(233)194-103(50-55-131(234)235)146(251)213-119(76-135(242)243)151(256)192-89(14)141(246)215-121(79-224)171(276)222-65-25-32-126(222)165(270)200-107(53-58-134(240)241)148(253)198-106(52-57-133(238)239)149(254)204-111(67-83(4)5)153(258)212-118(75-129(178)232)158(263)217-123(81-278)162(267)210-116(73-95-39-47-99(229)48-40-95)156(261)208-114(71-93-35-43-97(227)44-36-93)150(255)191-88(13)140(245)214-120(78-223)160(265)207-110(66-82(2)3)152(257)196-101(28-21-61-188-173(183)184)145(250)216-122(80-277)161(266)209-115(72-94-37-45-98(228)46-38-94)155(260)205-112(68-84(6)7)154(259)211-117(74-128(177)231)157(262)206-113(69-85(8)9)159(264)218-137(86(10)11)167(272)219-138(91(16)225)168(273)201-102(29-22-62-189-174(185)186)143(248)197-104(49-54-127(176)230)147(252)195-100(27-20-60-187-172(181)182)144(249)203-109(139(180)244)70-92-33-41-96(226)42-34-92/h33-48,82-91,100-126,136-138,223-229,277-278H,17-32,49-81,175,179H2,1-16H3,(H2,176,230)(H2,177,231)(H2,178,232)(H2,180,244)(H,190,268)(H,191,255)(H,192,256)(H,193,247)(H,194,233)(H,195,252)(H,196,257)(H,197,248)(H,198,253)(H,199,269)(H,200,270)(H,201,273)(H,202,271)(H,203,249)(H,204,254)(H,205,260)(H,206,262)(H,207,265)(H,208,261)(H,209,266)(H,210,267)(H,211,259)(H,212,258)(H,213,251)(H,214,245)(H,215,246)(H,216,250)(H,217,263)(H,218,264)(H,219,272)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H4,181,182,187)(H4,183,184,188)(H4,185,186,189)/t87-,88-,89-,90-,91+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,136-,137-,138-/m0/s1

Standard InChI Key:  CNRYLKFYUQFBTO-ZRFXXKAJSA-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: 3962.49

Molecular Weight (Monoisotopic): 3959.9298

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