ID: ALA5219122

Max Phase: Preclinical

Molecular Formula: C191H302N62O58

Molecular Weight: 4394.89

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(N)=O

Standard InChI:  InChI=1S/C191H302N62O58/c1-17-92(10)148(183(307)220-95(13)153(202)277)250-177(301)128(77-140(201)266)239-170(294)126(75-138(199)264)238-163(287)115(45-34-66-215-191(209)210)226-169(293)125(74-137(198)263)237-162(286)114(44-33-65-214-190(207)208)225-159(283)110(40-26-29-61-193)222-141(267)83-217-156(280)109(39-25-28-60-192)230-184(308)149(93(11)18-2)251-174(298)120(68-90(6)7)233-168(292)124(72-102-81-216-108-38-24-23-37-106(102)108)236-165(289)118(56-59-143(269)270)231-185(309)150(94(12)19-3)252-175(299)122(69-99-35-21-20-22-36-99)235-172(296)129(78-144(271)272)240-164(288)117(55-58-136(197)262)223-154(278)96(14)221-158(282)112(42-31-63-212-188(203)204)224-160(284)113(43-32-64-213-189(205)206)228-180(304)133(86-255)246-173(297)130(79-145(273)274)241-166(290)119(67-89(4)5)232-167(291)121(70-100-46-50-104(259)51-47-100)234-161(285)111(41-27-30-62-194)227-181(305)134(87-256)247-182(306)147(91(8)9)249-178(302)131(80-146(275)276)242-171(295)127(76-139(200)265)244-187(311)152(98(16)258)253-176(300)123(71-101-48-52-105(260)53-49-101)243-186(310)151(97(15)257)248-142(268)84-218-157(281)116(54-57-135(196)261)229-179(303)132(85-254)245-155(279)107(195)73-103-82-211-88-219-103/h20-24,35-38,46-53,81-82,88-98,107,109-134,147-152,216,254-260H,17-19,25-34,39-45,54-80,83-87,192-195H2,1-16H3,(H2,196,261)(H2,197,262)(H2,198,263)(H2,199,264)(H2,200,265)(H2,201,266)(H2,202,277)(H,211,219)(H,217,280)(H,218,281)(H,220,307)(H,221,282)(H,222,267)(H,223,278)(H,224,284)(H,225,283)(H,226,293)(H,227,305)(H,228,304)(H,229,303)(H,230,308)(H,231,309)(H,232,291)(H,233,292)(H,234,285)(H,235,296)(H,236,289)(H,237,286)(H,238,287)(H,239,294)(H,240,288)(H,241,290)(H,242,295)(H,243,310)(H,244,311)(H,245,279)(H,246,297)(H,247,306)(H,248,268)(H,249,302)(H,250,301)(H,251,298)(H,252,299)(H,253,300)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H4,203,204,212)(H4,205,206,213)(H4,207,208,214)(H4,209,210,215)/t92-,93-,94-,95-,96-,97+,98+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,147-,148-,149-,150-,151-,152-/m0/s1

Standard InChI Key:  HYRSVBKTHZHKTO-PMCIFGPDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4394.89

Molecular Weight (Monoisotopic): 4392.2588

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. Jiang N, Jing L, Li Q, Su S, Yang Q, Zhou F, Chen X, Han J, Tang C, Tang W..  (2021)  Design of novel Xenopus GLP-1-based dual glucagon-like peptide 1 (GLP-1)/glucagon receptor agonists.,  212  [PMID:33422984] [10.1016/j.ejmech.2020.113118]

Source

Source(1):

• Scientific Literature