ID: ALA4781420

Max Phase: Preclinical

Molecular Formula: C190H297N55O54S2

Molecular Weight: 4279.93

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]1CSCC(=O)NCCCCCCCCCCCNC(=O)CSC[C@@H](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](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)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)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC1=O

Standard InChI:  InChI=1S/C190H297N55O54S2/c1-15-100(10)151(195)181(294)225-122(34-23-24-66-191)185(298)244-74-32-40-139(244)179(292)223-120(60-64-148(261)262)157(270)216-103(13)184(297)243-73-31-39-138(243)178(291)212-88-144(256)217-118(59-63-147(259)260)162(275)236-133(86-150(265)266)166(279)215-102(12)156(269)238-135(90-247)186(299)245-75-33-41-140(245)180(293)240-136-91-300-93-145(257)206-67-25-21-19-17-16-18-20-22-26-68-207-146(258)94-301-92-137(177(290)241-152(99(8)9)182(295)242-153(104(14)248)183(296)224-117(38-30-72-211-190(203)204)158(271)221-119(58-62-141(192)253)163(276)218-114(35-27-69-208-187(197)198)159(272)226-123(154(196)267)79-105-42-50-110(249)51-43-105)239-174(287)132(85-143(194)255)235-169(282)126(78-98(6)7)228-170(283)129(82-108-48-56-113(252)57-49-108)232-172(285)130(83-109-87-205-95-213-109)233-161(274)116(37-29-71-210-189(201)202)219-167(280)124(76-96(2)3)229-175(288)134(89-246)237-155(268)101(11)214-165(278)127(80-106-44-52-111(250)53-45-106)231-171(284)128(81-107-46-54-112(251)55-47-107)230-160(273)115(36-28-70-209-188(199)200)220-173(286)131(84-142(193)254)234-168(281)125(77-97(4)5)227-164(277)121(222-176(136)289)61-65-149(263)264/h42-57,87,95-104,114-140,151-153,246-252H,15-41,58-86,88-94,191,195H2,1-14H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,196,267)(H,205,213)(H,206,257)(H,207,258)(H,212,291)(H,214,278)(H,215,279)(H,216,270)(H,217,256)(H,218,276)(H,219,280)(H,220,286)(H,221,271)(H,222,289)(H,223,292)(H,224,296)(H,225,294)(H,226,272)(H,227,277)(H,228,283)(H,229,288)(H,230,273)(H,231,284)(H,232,285)(H,233,274)(H,234,281)(H,235,282)(H,236,275)(H,237,268)(H,238,269)(H,239,287)(H,240,293)(H,241,290)(H,242,295)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H4,197,198,208)(H4,199,200,209)(H4,201,202,210)(H4,203,204,211)/t100-,101-,102-,103-,104+,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136+,137-,138-,139-,140-,151-,152-,153-/m0/s1

Standard InChI Key:  UTCUJHUYEVVTSA-HWNUNKAMSA-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: 4279.93

Molecular Weight (Monoisotopic): 4277.1626

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