ID: ALA4793898

Max Phase: Preclinical

Molecular Formula: C190H282N56O55S2

Molecular Weight: 4294.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CSCC(=O)NCCCCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCCC2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)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

Standard InChI:  InChI=1S/C190H282N56O55S2/c1-94(2)72-124(168(283)220-116(32-21-67-210-189(200)201)162(277)237-131(80-106-86-204-93-214-106)173(288)235-129(78-104-43-51-110(252)52-44-104)170(285)230-125(73-95(3)4)169(284)238-133(82-144(194)255)175(290)236-130(79-105-85-212-112-27-13-12-26-111(105)112)172(287)232-126(74-96(5)6)177(292)243-153(100(10)248)183(298)226-117(33-22-68-211-190(202)203)159(274)222-118(53-57-142(192)253)163(278)219-114(30-19-65-208-187(196)197)160(275)228-123(154(195)269)75-101-37-45-107(249)46-38-101)231-176(291)135(84-152(267)268)229-155(270)97(7)215-166(281)127(76-102-39-47-108(250)48-40-102)234-171(286)128(77-103-41-49-109(251)50-42-103)233-161(276)115(31-20-66-209-188(198)199)221-174(289)132(81-143(193)254)239-179(294)138-90-303-92-147(258)207-63-17-11-16-62-206-146(257)91-302-89-137(178(293)240-134(83-151(265)266)167(282)216-98(8)156(271)241-136(88-247)186(301)246-71-25-36-141(246)182(297)225-121(56-60-150(263)264)164(279)223-120(165(280)242-138)55-59-149(261)262)218-145(256)87-213-180(295)139-34-23-69-244(139)184(299)99(9)217-158(273)119(54-58-148(259)260)224-181(296)140-35-24-70-245(140)185(300)122(28-14-15-61-191)227-157(272)113-29-18-64-205-113/h12-13,26-27,37-52,85-86,93-100,113-141,153,205,212,247-252H,11,14-25,28-36,53-84,87-92,191H2,1-10H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,269)(H,204,214)(H,206,257)(H,207,258)(H,213,295)(H,215,281)(H,216,282)(H,217,273)(H,218,256)(H,219,278)(H,220,283)(H,221,289)(H,222,274)(H,223,279)(H,224,296)(H,225,297)(H,226,298)(H,227,272)(H,228,275)(H,229,270)(H,230,285)(H,231,291)(H,232,287)(H,233,276)(H,234,286)(H,235,288)(H,236,290)(H,237,277)(H,238,284)(H,239,294)(H,240,293)(H,241,271)(H,242,280)(H,243,292)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H4,196,197,208)(H4,198,199,209)(H4,200,201,210)(H4,202,203,211)/t97-,98-,99-,100+,113-,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-,141?,153-/m0/s1

Standard InChI Key:  HAEOMCNKEDQWNZ-IXDJVLLSSA-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: 4294.82

Molecular Weight (Monoisotopic): 4292.0432

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