ID: ALA4800143

Max Phase: Preclinical

Molecular Formula: C178H275N53O54S2

Molecular Weight: 4085.61

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)N[C@@H](CS)C(=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](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)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](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/C178H275N53O54S2/c1-15-88(10)138(183)169(280)211-111(25-16-17-59-179)173(284)230-65-23-31-128(230)166(277)208-107(50-55-133(242)243)144(255)201-91(13)172(283)229-64-22-30-127(229)168(279)226-126(82-287)165(276)207-109(52-57-135(246)247)152(263)222-122(77-137(250)251)154(265)200-90(12)143(254)224-124(80-233)174(285)231-66-24-32-129(231)167(278)209-110(53-58-136(248)249)150(261)206-108(51-56-134(244)245)151(262)213-113(67-84(2)3)155(266)220-120(75-131(181)240)160(271)203-103(27-19-61-195-176(187)188)147(258)216-117(72-95-37-45-100(237)46-38-95)158(269)217-116(71-94-35-43-99(236)44-36-94)153(264)199-89(11)142(253)223-123(79-232)163(274)225-125(81-286)164(275)204-104(28-20-62-196-177(189)190)148(259)219-119(74-97-78-193-83-198-97)159(270)218-118(73-96-39-47-101(238)48-40-96)157(268)214-114(68-85(4)5)156(267)221-121(76-132(182)241)161(272)215-115(69-86(6)7)162(273)227-139(87(8)9)170(281)228-140(92(14)234)171(282)210-105(29-21-63-197-178(191)192)145(256)205-106(49-54-130(180)239)149(260)202-102(26-18-60-194-175(185)186)146(257)212-112(141(184)252)70-93-33-41-98(235)42-34-93/h33-48,78,83-92,102-129,138-140,232-238,286-287H,15-32,49-77,79-82,179,183H2,1-14H3,(H2,180,239)(H2,181,240)(H2,182,241)(H2,184,252)(H,193,198)(H,199,264)(H,200,265)(H,201,255)(H,202,260)(H,203,271)(H,204,275)(H,205,256)(H,206,261)(H,207,276)(H,208,277)(H,209,278)(H,210,282)(H,211,280)(H,212,257)(H,213,262)(H,214,268)(H,215,272)(H,216,258)(H,217,269)(H,218,270)(H,219,259)(H,220,266)(H,221,267)(H,222,263)(H,223,253)(H,224,254)(H,225,274)(H,226,279)(H,227,273)(H,228,281)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,185,186,194)(H4,187,188,195)(H4,189,190,196)(H4,191,192,197)/t88-,89-,90-,91-,92+,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-,127-,128-,129-,138-,139-,140-/m0/s1

Standard InChI Key:  IXKCIDIYMFLGED-XFIDKAQESA-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: 4085.61

Molecular Weight (Monoisotopic): 4082.9843

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