ID: ALA4782903

Max Phase: Preclinical

Molecular Formula: C174H278N56O53S2

Molecular Weight: 4066.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)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](CS)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](Cc1cnc[nH]1)C(=O)N[C@@H](CS)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/C174H278N56O53S2/c1-17-86(12)135(226-140(253)97(176)67-93-72-189-79-196-93)166(279)210-107(27-18-19-53-175)169(282)229-59-25-33-123(229)163(276)207-104(45-50-130(242)243)141(254)200-89(15)168(281)228-58-24-32-122(228)162(275)195-74-128(239)201-102(44-49-129(240)241)146(259)220-117(71-133(248)249)151(264)199-88(14)139(252)222-119(76-232)170(283)230-60-26-34-124(230)164(277)208-106(47-52-132(246)247)148(261)206-105(46-51-131(244)245)149(262)212-110(62-82(4)5)153(266)218-115(69-126(178)237)156(269)204-100(30-22-56-193-173(185)186)145(258)223-120(77-284)161(274)216-113(66-92-37-41-96(235)42-38-92)150(263)198-87(13)138(251)221-118(75-231)159(272)214-109(61-81(2)3)152(265)203-99(29-21-55-192-172(183)184)144(257)217-114(68-94-73-190-80-197-94)155(268)224-121(78-285)160(273)215-111(63-83(6)7)154(267)219-116(70-127(179)238)157(270)213-112(64-84(8)9)158(271)225-134(85(10)11)165(278)227-136(90(16)233)167(280)209-101(31-23-57-194-174(187)188)142(255)205-103(43-48-125(177)236)147(260)202-98(28-20-54-191-171(181)182)143(256)211-108(137(180)250)65-91-35-39-95(234)40-36-91/h35-42,72-73,79-90,97-124,134-136,231-235,284-285H,17-34,43-71,74-78,175-176H2,1-16H3,(H2,177,236)(H2,178,237)(H2,179,238)(H2,180,250)(H,189,196)(H,190,197)(H,195,275)(H,198,263)(H,199,264)(H,200,254)(H,201,239)(H,202,260)(H,203,265)(H,204,269)(H,205,255)(H,206,261)(H,207,276)(H,208,277)(H,209,280)(H,210,279)(H,211,256)(H,212,262)(H,213,270)(H,214,272)(H,215,273)(H,216,274)(H,217,257)(H,218,266)(H,219,267)(H,220,259)(H,221,251)(H,222,252)(H,223,258)(H,224,268)(H,225,271)(H,226,253)(H,227,278)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H4,181,182,191)(H4,183,184,192)(H4,185,186,193)(H4,187,188,194)/t86-,87-,88-,89-,90+,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-,123-,124-,134-,135-,136-/m0/s1

Standard InChI Key:  VAMWDHHKXCDZBW-QAAFLOMZSA-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: 4066.61

Molecular Weight (Monoisotopic): 4064.0221

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