ID: ALA4790236

Max Phase: Preclinical

Molecular Formula: C177H273N53O53S2

Molecular Weight: 4055.58

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](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)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](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)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/C177H273N53O53S2/c1-15-88(10)138(182)168(278)211-111(25-16-17-59-178)172(282)229-65-23-31-127(229)166(276)208-108(51-56-134(243)244)144(254)201-91(13)171(281)228-64-22-30-126(228)165(275)197-79-132(240)202-106(50-55-133(241)242)149(259)222-122(77-137(249)250)154(264)200-89(11)142(252)223-123(80-231)173(283)230-66-24-32-128(230)167(277)209-110(53-58-136(247)248)151(261)207-109(52-57-135(245)246)152(262)213-114(68-85(4)5)156(266)220-120(75-130(180)238)161(271)205-103(27-19-61-194-175(186)187)147(257)216-117(72-95-37-45-100(235)46-38-95)159(269)217-116(71-94-35-43-99(234)44-36-94)153(263)199-90(12)143(253)224-124(81-284)163(273)215-113(67-84(2)3)155(265)204-104(28-20-62-195-176(188)189)148(258)219-119(74-97-78-192-83-198-97)160(270)218-118(73-96-39-47-101(236)48-40-96)158(268)214-115(69-86(6)7)157(267)221-121(76-131(181)239)162(272)225-125(82-285)164(274)226-139(87(8)9)169(279)227-140(92(14)232)170(280)210-105(29-21-63-196-177(190)191)145(255)206-107(49-54-129(179)237)150(260)203-102(26-18-60-193-174(184)185)146(256)212-112(141(183)251)70-93-33-41-98(233)42-34-93/h33-48,78,83-92,102-128,138-140,231-236,284-285H,15-32,49-77,79-82,178,182H2,1-14H3,(H2,179,237)(H2,180,238)(H2,181,239)(H2,183,251)(H,192,198)(H,197,275)(H,199,263)(H,200,264)(H,201,254)(H,202,240)(H,203,260)(H,204,265)(H,205,271)(H,206,255)(H,207,261)(H,208,276)(H,209,277)(H,210,280)(H,211,278)(H,212,256)(H,213,262)(H,214,268)(H,215,273)(H,216,257)(H,217,269)(H,218,270)(H,219,258)(H,220,266)(H,221,267)(H,222,259)(H,223,252)(H,224,253)(H,225,272)(H,226,274)(H,227,279)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)/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-,138-,139-,140-/m0/s1

Standard InChI Key:  JSSPHMPEGPDSLL-RJOXTEFSSA-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: 4055.58

Molecular Weight (Monoisotopic): 4052.9738

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