ID: ALA4777617

Max Phase: Preclinical

Molecular Formula: C176H271N49O53S2

Molecular Weight: 3985.53

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](CS)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](CC(C)C)C(=O)N[C@@H](CS)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/C176H271N49O53S2/c1-17-89(12)138(180)168(273)205-111(26-18-19-59-177)172(277)224-64-24-31-128(224)166(271)202-108(51-56-134(238)239)144(249)196-92(15)171(276)223-63-23-30-127(223)165(270)192-78-132(235)197-106(50-55-133(236)237)148(253)216-122(76-137(244)245)153(258)195-91(14)143(248)218-124(80-227)173(278)225-65-25-32-129(225)167(272)203-110(53-58-136(242)243)150(255)201-109(52-57-135(240)241)151(256)207-114(67-85(4)5)155(260)219-125(81-279)163(268)199-104(28-21-61-190-175(184)185)147(252)211-118(72-96-37-45-101(231)46-38-96)158(263)212-117(71-95-35-43-100(230)44-36-95)152(257)194-90(13)142(247)217-123(79-226)162(267)210-115(68-86(6)7)156(261)220-126(82-280)164(269)214-120(74-98-77-188-83-193-98)159(264)213-119(73-97-39-47-102(232)48-40-97)157(262)208-113(66-84(2)3)154(259)215-121(75-131(179)234)160(265)209-116(69-87(8)9)161(266)221-139(88(10)11)169(274)222-140(93(16)228)170(275)204-105(29-22-62-191-176(186)187)145(250)200-107(49-54-130(178)233)149(254)198-103(27-20-60-189-174(182)183)146(251)206-112(141(181)246)70-94-33-41-99(229)42-34-94/h33-48,77,83-93,103-129,138-140,226-232,279-280H,17-32,49-76,78-82,177,180H2,1-16H3,(H2,178,233)(H2,179,234)(H2,181,246)(H,188,193)(H,192,270)(H,194,257)(H,195,258)(H,196,249)(H,197,235)(H,198,254)(H,199,268)(H,200,250)(H,201,255)(H,202,271)(H,203,272)(H,204,275)(H,205,273)(H,206,251)(H,207,256)(H,208,262)(H,209,265)(H,210,267)(H,211,252)(H,212,263)(H,213,264)(H,214,269)(H,215,259)(H,216,253)(H,217,247)(H,218,248)(H,219,260)(H,220,261)(H,221,266)(H,222,274)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H4,182,183,189)(H4,184,185,190)(H4,186,187,191)/t89-,90-,91-,92-,93+,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-,138-,139-,140-/m0/s1

Standard InChI Key:  OGKZAMJVQHIOJQ-QNBIHUHRSA-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: 3985.53

Molecular Weight (Monoisotopic): 3982.9458

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