ID: ALA4783238

Max Phase: Preclinical

Molecular Formula: C180H274N56O55S2

Molecular Weight: 4166.64

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](CS)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/C180H274N56O55S2/c1-13-88(8)141(232-146(261)103(182)71-97-76-195-83-202-97)172(287)216-113(23-14-15-57-181)175(290)235-63-21-29-129(235)169(284)213-110(49-54-136(250)251)147(262)206-91(11)174(289)234-62-20-28-128(234)168(283)201-78-134(247)207-108(48-53-135(248)249)152(267)226-123(75-139(256)257)157(272)205-90(10)145(260)228-125(80-238)176(291)236-64-22-30-130(236)170(285)214-112(51-56-138(254)255)154(269)212-111(50-55-137(252)253)155(270)229-127(82-293)167(282)225-121(73-132(184)245)162(277)209-105(25-17-59-198-178(189)190)150(265)220-118(69-95-35-43-101(242)44-36-95)160(275)221-117(68-94-33-41-100(241)42-34-94)156(271)204-89(9)144(259)227-124(79-237)165(280)230-126(81-292)166(281)210-106(26-18-60-199-179(191)192)151(266)223-120(72-98-77-196-84-203-98)161(276)222-119(70-96-37-45-102(243)46-38-96)159(274)218-115(65-85(2)3)158(273)224-122(74-133(185)246)163(278)219-116(66-86(4)5)164(279)231-140(87(6)7)171(286)233-142(92(12)239)173(288)215-107(27-19-61-200-180(193)194)148(263)211-109(47-52-131(183)244)153(268)208-104(24-16-58-197-177(187)188)149(264)217-114(143(186)258)67-93-31-39-99(240)40-32-93/h31-46,76-77,83-92,103-130,140-142,237-243,292-293H,13-30,47-75,78-82,181-182H2,1-12H3,(H2,183,244)(H2,184,245)(H2,185,246)(H2,186,258)(H,195,202)(H,196,203)(H,201,283)(H,204,271)(H,205,272)(H,206,262)(H,207,247)(H,208,268)(H,209,277)(H,210,281)(H,211,263)(H,212,269)(H,213,284)(H,214,285)(H,215,288)(H,216,287)(H,217,264)(H,218,274)(H,219,278)(H,220,265)(H,221,275)(H,222,276)(H,223,266)(H,224,273)(H,225,282)(H,226,267)(H,227,259)(H,228,260)(H,229,270)(H,230,280)(H,231,279)(H,232,261)(H,233,286)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H4,187,188,197)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)/t88-,89-,90-,91-,92+,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-,130-,140-,141-,142-/m0/s1

Standard InChI Key:  JJJPXRSQEGVMDC-JXQORBLLSA-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: 4166.64

Molecular Weight (Monoisotopic): 4163.9806

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