ID: ALA5218999

Max Phase: Preclinical

Molecular Formula: C186H278N54O63

Molecular Weight: 4278.58

Representations

Canonical SMILES:  CC[C@H](C)[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](CCC(=O)O)NC(=O)[C@@H](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)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O

Standard InChI:  InChI=1S/C186H278N54O63/c1-14-89(8)146(178(297)214-110(49-53-140(259)260)161(280)220-117(67-98-74-201-104-31-19-18-30-102(98)104)165(284)217-112(62-86(2)3)162(281)211-105(32-20-21-55-187)158(277)221-118(69-134(191)253)154(273)203-76-136(255)202-79-139(258)237-58-24-35-128(237)175(294)231-127(84-245)174(293)229-124(81-242)155(274)205-77-137(256)207-91(10)182(301)239-60-26-37-130(239)184(303)240-61-27-38-131(240)183(302)238-59-25-36-129(238)176(295)227-123(80-241)150(193)269)234-169(288)115(64-95-28-16-15-17-29-95)219-167(286)120(71-142(263)264)222-159(278)109(48-52-133(190)252)209-151(270)90(9)208-156(275)106(33-22-56-199-185(194)195)210-157(276)107(34-23-57-200-186(196)197)212-173(292)126(83-244)230-168(287)121(72-143(265)266)223-163(282)113(63-87(4)5)216-164(283)114(65-96-39-43-100(249)44-40-96)218-160(279)111(50-54-141(261)262)215-180(299)149(94(13)248)236-177(296)145(88(6)7)233-171(290)122(73-144(267)268)224-166(285)119(70-135(192)254)226-181(300)148(93(12)247)235-170(289)116(66-97-41-45-101(250)46-42-97)225-179(298)147(92(11)246)232-138(257)78-204-153(272)108(47-51-132(189)251)213-172(291)125(82-243)228-152(271)103(188)68-99-75-198-85-206-99/h15-19,28-31,39-46,74-75,85-94,103,105-131,145-149,201,241-250H,14,20-27,32-38,47-73,76-84,187-188H2,1-13H3,(H2,189,251)(H2,190,252)(H2,191,253)(H2,192,254)(H2,193,269)(H,198,206)(H,202,255)(H,203,273)(H,204,272)(H,205,274)(H,207,256)(H,208,275)(H,209,270)(H,210,276)(H,211,281)(H,212,292)(H,213,291)(H,214,297)(H,215,299)(H,216,283)(H,217,284)(H,218,279)(H,219,286)(H,220,280)(H,221,277)(H,222,278)(H,223,282)(H,224,285)(H,225,298)(H,226,300)(H,227,295)(H,228,271)(H,229,293)(H,230,287)(H,231,294)(H,232,257)(H,233,290)(H,234,288)(H,235,289)(H,236,296)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H4,194,195,199)(H4,196,197,200)/t89-,90-,91-,92+,93+,94+,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,145-,146-,147-,148-,149-/m0/s1

Standard InChI Key:  RLVBPBAIKDFDFJ-XULZPCLLSA-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: 4278.58

Molecular Weight (Monoisotopic): 4276.0210

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