ID: ALA5220372

Max Phase: Preclinical

Molecular Formula: C191H299N63O60S

Molecular Weight: 4469.94

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)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)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](CCC(N)=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(N)=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@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O

Standard InChI:  InChI=1S/C191H299N63O60S/c1-18-88(9)146(182(309)220-90(11)152(203)279)250-176(303)126(75-139(201)270)241-171(298)124(73-137(199)268)239-160(287)110(39-30-63-216-191(210)211)225-170(297)123(72-136(198)267)238-159(286)109(38-29-62-215-190(208)209)224-157(284)106(35-25-26-59-192)230-185(312)149(93(14)258)253-177(304)127(76-140(202)271)240-165(292)116(58-64-315-17)229-166(293)117(65-85(3)4)234-169(296)122(70-99-79-217-105-34-24-23-33-103(99)105)237-164(291)115(52-57-142(273)274)231-183(310)147(89(10)19-2)251-174(301)120(67-96-31-21-20-22-32-96)236-162(289)113(50-55-134(196)265)228-161(288)112(49-54-133(195)264)222-153(280)91(12)221-156(283)107(36-27-60-213-188(204)205)223-158(285)108(37-28-61-214-189(206)207)226-180(307)131(83-256)247-173(300)128(77-143(275)276)242-167(294)118(66-86(5)6)233-168(295)119(68-97-40-44-101(261)45-41-97)235-163(290)114(51-56-135(197)266)232-186(313)151(95(16)260)254-181(308)145(87(7)8)249-178(305)129(78-144(277)278)243-172(299)125(74-138(200)269)245-187(314)150(94(15)259)252-175(302)121(69-98-42-46-102(262)47-43-98)244-184(311)148(92(13)257)248-141(272)81-218-155(282)111(48-53-132(194)263)227-179(306)130(82-255)246-154(281)104(193)71-100-80-212-84-219-100/h20-24,31-34,40-47,79-80,84-95,104,106-131,145-151,217,255-262H,18-19,25-30,35-39,48-78,81-83,192-193H2,1-17H3,(H2,194,263)(H2,195,264)(H2,196,265)(H2,197,266)(H2,198,267)(H2,199,268)(H2,200,269)(H2,201,270)(H2,202,271)(H2,203,279)(H,212,219)(H,218,282)(H,220,309)(H,221,283)(H,222,280)(H,223,285)(H,224,284)(H,225,297)(H,226,307)(H,227,306)(H,228,288)(H,229,293)(H,230,312)(H,231,310)(H,232,313)(H,233,295)(H,234,296)(H,235,290)(H,236,289)(H,237,291)(H,238,286)(H,239,287)(H,240,292)(H,241,298)(H,242,294)(H,243,299)(H,244,311)(H,245,314)(H,246,281)(H,247,300)(H,248,272)(H,249,305)(H,250,303)(H,251,301)(H,252,302)(H,253,304)(H,254,308)(H,273,274)(H,275,276)(H,277,278)(H4,204,205,213)(H4,206,207,214)(H4,208,209,215)(H4,210,211,216)/t88-,89-,90-,91-,92+,93+,94+,95+,104-,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-,150-,151-/m0/s1

Standard InChI Key:  UQCBGQFSEYRTGZ-VXVPDZCVSA-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: 4469.94

Molecular Weight (Monoisotopic): 4467.2003

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