ID: ALA4788084

Max Phase: Preclinical

Molecular Formula: C182H290N58O55S2

Molecular Weight: 4234.81

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]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](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](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C182H290N58O55S2/c1-17-92(12)143(236-148(265)103(184)71-99-76-197-85-206-99)174(291)220-113(29-18-19-55-183)177(294)239-63-27-35-129(239)171(288)217-110(47-52-138(254)255)149(266)210-95(15)176(293)238-62-26-34-128(238)170(287)205-78-134(249)211-108(46-51-137(252)253)154(271)230-123(75-141(260)261)159(276)209-94(14)147(264)232-125(80-242)178(295)240-64-28-36-130(240)172(289)218-112(49-54-140(258)259)156(273)216-111(48-53-139(256)257)157(274)222-116(66-88(4)5)161(278)228-121(73-132(186)247)164(281)214-106(32-24-60-203-181(193)194)153(270)233-126-81-296-83-135(250)199-56-20-21-57-200-136(251)84-297-82-127(234-163(280)120(72-100-77-198-86-207-100)227-152(269)105(31-23-59-202-180(191)192)213-160(277)115(65-87(2)3)224-167(284)124(79-241)231-146(263)93(13)208-158(275)119(226-169(126)286)70-98-39-43-102(245)44-40-98)168(285)225-117(67-89(6)7)162(279)229-122(74-133(187)248)165(282)223-118(68-90(8)9)166(283)235-142(91(10)11)173(290)237-144(96(16)243)175(292)219-107(33-25-61-204-182(195)196)150(267)215-109(45-50-131(185)246)155(272)212-104(30-22-58-201-179(189)190)151(268)221-114(145(188)262)69-97-37-41-101(244)42-38-97/h37-44,76-77,85-96,103-130,142-144,241-245H,17-36,45-75,78-84,183-184H2,1-16H3,(H2,185,246)(H2,186,247)(H2,187,248)(H2,188,262)(H,197,206)(H,198,207)(H,199,250)(H,200,251)(H,205,287)(H,208,275)(H,209,276)(H,210,266)(H,211,249)(H,212,272)(H,213,277)(H,214,281)(H,215,267)(H,216,273)(H,217,288)(H,218,289)(H,219,292)(H,220,291)(H,221,268)(H,222,274)(H,223,282)(H,224,284)(H,225,285)(H,226,286)(H,227,269)(H,228,278)(H,229,279)(H,230,271)(H,231,263)(H,232,264)(H,233,270)(H,234,280)(H,235,283)(H,236,265)(H,237,290)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H4,189,190,201)(H4,191,192,202)(H4,193,194,203)(H4,195,196,204)/t92-,93-,94-,95-,96+,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-,142-,143-,144-/m0/s1

Standard InChI Key:  WXDSDEDTZYIXOS-UTJPRPKNSA-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: 4234.81

Molecular Weight (Monoisotopic): 4232.1120

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