ID: ALA4778796

Max Phase: Preclinical

Molecular Formula: C171H269N53O53S2

Molecular Weight: 3979.48

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](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)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](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)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/C171H269N53O53S2/c1-15-84(10)132(176)162(272)205-105(25-16-17-55-172)166(276)223-61-23-31-121(223)160(270)202-102(47-52-128(237)238)138(248)195-87(13)165(275)222-60-22-30-120(222)159(269)191-74-126(234)196-100(46-51-127(235)236)143(253)215-115(72-131(243)244)147(257)193-86(12)137(247)217-117(76-226)167(277)224-62-24-32-122(224)161(271)203-104(49-54-130(241)242)145(255)201-103(48-53-129(239)240)146(256)207-108(64-81(4)5)149(259)213-113(70-124(174)232)153(263)199-97(27-19-57-188-169(180)181)141(251)210-110(67-90-35-41-94(229)42-36-90)150(260)218-118(77-278)157(267)194-85(11)136(246)216-116(75-225)156(266)209-107(63-80(2)3)148(258)198-98(28-20-58-189-170(182)183)142(252)212-112(69-92-73-186-79-192-92)152(262)211-111(68-91-37-43-95(230)44-38-91)151(261)219-119(78-279)158(268)214-114(71-125(175)233)154(264)208-109(65-82(6)7)155(265)220-133(83(8)9)163(273)221-134(88(14)227)164(274)204-99(29-21-59-190-171(184)185)139(249)200-101(45-50-123(173)231)144(254)197-96(26-18-56-187-168(178)179)140(250)206-106(135(177)245)66-89-33-39-93(228)40-34-89/h33-44,73,79-88,96-122,132-134,225-230,278-279H,15-32,45-72,74-78,172,176H2,1-14H3,(H2,173,231)(H2,174,232)(H2,175,233)(H2,177,245)(H,186,192)(H,191,269)(H,193,257)(H,194,267)(H,195,248)(H,196,234)(H,197,254)(H,198,258)(H,199,263)(H,200,249)(H,201,255)(H,202,270)(H,203,271)(H,204,274)(H,205,272)(H,206,250)(H,207,256)(H,208,264)(H,209,266)(H,210,251)(H,211,262)(H,212,252)(H,213,259)(H,214,268)(H,215,253)(H,216,246)(H,217,247)(H,218,260)(H,219,261)(H,220,265)(H,221,273)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H4,178,179,187)(H4,180,181,188)(H4,182,183,189)(H4,184,185,190)/t84-,85-,86-,87-,88+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,132-,133-,134-/m0/s1

Standard InChI Key:  VXZRBTSTLSNRSG-PQXXGZKJSA-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: 3979.48

Molecular Weight (Monoisotopic): 3976.9425

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