ID: ALA4786848

Max Phase: Preclinical

Molecular Formula: C175H271N53O52S2

Molecular Weight: 4013.55

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](CS)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](CC(C)C)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/C175H271N53O52S2/c1-15-87(10)136(180)166(275)209-109(25-16-17-57-176)170(279)227-63-23-31-126(227)164(273)206-106(50-54-132(240)241)142(251)199-90(13)169(278)226-62-22-30-125(226)163(272)195-77-131(239)200-123(80-281)161(270)220-120(75-135(246)247)151(260)198-89(12)141(250)222-122(79-230)171(280)228-64-24-32-127(228)165(274)207-108(52-56-134(244)245)148(257)205-107(51-55-133(242)243)149(258)223-124(81-282)162(271)219-118(73-129(178)237)157(266)203-102(27-19-59-192-173(184)185)145(254)214-115(70-94-37-45-99(234)46-38-94)155(264)215-114(69-93-35-43-98(233)44-36-93)150(259)197-88(11)140(249)221-121(78-229)160(269)213-111(65-83(2)3)152(261)202-103(28-20-60-193-174(186)187)146(255)217-117(72-96-76-190-82-196-96)156(265)216-116(71-95-39-47-100(235)48-40-95)154(263)211-112(66-84(4)5)153(262)218-119(74-130(179)238)158(267)212-113(67-85(6)7)159(268)224-137(86(8)9)167(276)225-138(91(14)231)168(277)208-104(29-21-61-194-175(188)189)143(252)204-105(49-53-128(177)236)147(256)201-101(26-18-58-191-172(182)183)144(253)210-110(139(181)248)68-92-33-41-97(232)42-34-92/h33-48,76,82-91,101-127,136-138,229-235,281-282H,15-32,49-75,77-81,176,180H2,1-14H3,(H2,177,236)(H2,178,237)(H2,179,238)(H2,181,248)(H,190,196)(H,195,272)(H,197,259)(H,198,260)(H,199,251)(H,200,239)(H,201,256)(H,202,261)(H,203,266)(H,204,252)(H,205,257)(H,206,273)(H,207,274)(H,208,277)(H,209,275)(H,210,253)(H,211,263)(H,212,267)(H,213,269)(H,214,254)(H,215,264)(H,216,265)(H,217,255)(H,218,262)(H,219,271)(H,220,270)(H,221,249)(H,222,250)(H,223,258)(H,224,268)(H,225,276)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H4,182,183,191)(H4,184,185,192)(H4,186,187,193)(H4,188,189,194)/t87-,88-,89-,90-,91+,101-,102-,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-,136-,137-,138-/m0/s1

Standard InChI Key:  CLHOUCHCSRRNGD-PZXQYZSTSA-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: 4013.55

Molecular Weight (Monoisotopic): 4010.9632

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