ID: ALA4793702

Max Phase: Preclinical

Molecular Formula: C182H281N55O54S2

Molecular Weight: 4167.71

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]1CSCC(=O)NCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)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](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)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](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C182H281N55O54S2/c1-15-92(10)143(187)173(286)218-114(26-16-17-58-183)177(290)236-66-23-32-131(236)171(284)215-111(51-55-139(251)252)149(262)208-95(13)176(289)235-65-22-31-130(235)170(283)204-80-136(248)209-128-83-292-85-137(249)198-63-25-64-199-138(250)86-293-84-129(232-156(269)112(52-56-140(253)254)214-155(268)113(53-57-141(255)256)216-172(285)132-33-24-67-237(132)178(291)127(82-239)231-148(261)94(12)207-158(271)125(78-142(257)258)229-168(128)281)169(282)228-123(76-134(185)246)164(277)212-107(28-19-60-201-180(191)192)152(265)223-120(73-99-38-46-104(243)47-39-99)162(275)224-119(72-98-36-44-103(242)45-37-98)157(270)206-93(11)147(260)230-126(81-238)167(280)222-116(68-88(2)3)159(272)211-108(29-20-61-202-181(193)194)153(266)226-122(75-101-79-197-87-205-101)163(276)225-121(74-100-40-48-105(244)49-41-100)161(274)220-117(69-89(4)5)160(273)227-124(77-135(186)247)165(278)221-118(70-90(6)7)166(279)233-144(91(8)9)174(287)234-145(96(14)240)175(288)217-109(30-21-62-203-182(195)196)150(263)213-110(50-54-133(184)245)154(267)210-106(27-18-59-200-179(189)190)151(264)219-115(146(188)259)71-97-34-42-102(241)43-35-97/h34-49,79,87-96,106-132,143-145,238-244H,15-33,50-78,80-86,183,187H2,1-14H3,(H2,184,245)(H2,185,246)(H2,186,247)(H2,188,259)(H,197,205)(H,198,249)(H,199,250)(H,204,283)(H,206,270)(H,207,271)(H,208,262)(H,209,248)(H,210,267)(H,211,272)(H,212,277)(H,213,263)(H,214,268)(H,215,284)(H,216,285)(H,217,288)(H,218,286)(H,219,264)(H,220,274)(H,221,278)(H,222,280)(H,223,265)(H,224,275)(H,225,276)(H,226,266)(H,227,273)(H,228,282)(H,229,281)(H,230,260)(H,231,261)(H,232,269)(H,233,279)(H,234,287)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H4,189,190,200)(H4,191,192,201)(H4,193,194,202)(H4,195,196,203)/t92-,93-,94-,95-,96+,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-,131-,132-,143-,144-,145-/m0/s1

Standard InChI Key:  HHXSUPZFNWOTAH-VISAXMKWSA-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: 4167.71

Molecular Weight (Monoisotopic): 4165.0374

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