ID: ALA4796368

Max Phase: Preclinical

Molecular Formula: C193H301N55O56S2

Molecular Weight: 4351.99

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

Standard InChI:  InChI=1S/C193H301N55O56S2/c1-15-101(10)153(198)184(299)228-124(34-23-24-68-194)188(303)247-76-32-40-141(247)181(296)225-120(59-64-148(261)262)159(274)218-104(13)187(302)246-75-31-39-140(246)183(298)243-139-93-306-95-147(260)210-70-26-22-20-18-16-17-19-21-25-69-209-146(259)94-305-92-138(179(294)221-117(37-29-73-213-192(204)205)163(278)236-132(85-110-89-208-96-215-110)174(289)235-131(84-109-48-56-114(255)57-49-109)172(287)231-127(79-98(4)5)171(286)238-134(87-145(197)258)176(291)232-128(80-99(6)7)177(292)244-154(100(8)9)185(300)245-155(105(14)251)186(301)227-118(38-30-74-214-193(206)207)160(275)222-119(58-63-143(195)256)164(279)219-115(35-27-71-211-190(200)201)161(276)229-125(156(199)271)81-106-42-50-111(252)51-43-106)242-178(293)136(90-249)240-157(272)102(11)216-168(283)129(82-107-44-52-112(253)53-45-107)234-173(288)130(83-108-46-54-113(254)55-47-108)233-162(277)116(36-28-72-212-191(202)203)220-175(290)133(86-144(196)257)237-170(285)126(78-97(2)3)230-166(281)121(60-65-149(263)264)223-165(280)123(62-67-151(267)268)226-182(297)142-41-33-77-248(142)189(304)137(91-250)241-158(273)103(12)217-169(284)135(88-152(269)270)239-167(282)122(224-180(139)295)61-66-150(265)266/h42-57,89,96-105,115-142,153-155,249-255H,15-41,58-88,90-95,194,198H2,1-14H3,(H2,195,256)(H2,196,257)(H2,197,258)(H2,199,271)(H,208,215)(H,209,259)(H,210,260)(H,216,283)(H,217,284)(H,218,274)(H,219,279)(H,220,290)(H,221,294)(H,222,275)(H,223,280)(H,224,295)(H,225,296)(H,226,297)(H,227,301)(H,228,299)(H,229,276)(H,230,281)(H,231,287)(H,232,291)(H,233,277)(H,234,288)(H,235,289)(H,236,278)(H,237,285)(H,238,286)(H,239,282)(H,240,272)(H,241,273)(H,242,293)(H,243,298)(H,244,292)(H,245,300)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H4,200,201,211)(H4,202,203,212)(H4,204,205,213)(H4,206,207,214)/t101-,102-,103-,104-,105+,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-,142-,153-,154-,155-/m0/s1

Standard InChI Key:  IWFAUXNRRPBZAA-NOWUSWLQSA-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: 4351.99

Molecular Weight (Monoisotopic): 4349.1838

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