ID: ALA5221090

Max Phase: Preclinical

Molecular Formula: C191H301N63O59S

Molecular Weight: 4455.96

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](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)O)C(=O)N[C@@H](C)C(N)=O

Standard InChI:  InChI=1S/C191H301N63O59S/c1-17-90(9)147(183(309)220-92(11)152(203)278)251-176(302)127(76-140(201)269)241-171(297)125(74-138(199)267)239-161(287)112(41-31-64-216-191(210)211)225-170(296)124(73-137(198)266)238-160(286)111(40-30-63-215-190(208)209)224-157(283)108(37-25-27-60-193)231-186(312)150(95(14)259)254-177(303)128(77-141(202)270)240-165(291)117(58-65-314-16)230-166(292)118(66-87(3)4)234-169(295)123(71-100-80-217-106-35-23-22-34-104(100)106)237-164(290)116(53-57-143(272)273)232-184(310)148(91(10)18-2)252-174(300)121(68-97-32-20-19-21-33-97)236-163(289)115(52-56-136(197)265)229-162(288)114(51-55-135(196)264)222-153(279)93(12)221-156(282)109(38-28-61-213-188(204)205)223-158(284)110(39-29-62-214-189(206)207)227-180(306)132(84-256)247-173(299)129(78-144(274)275)242-167(293)119(67-88(5)6)233-168(294)120(69-98-42-46-102(261)47-43-98)235-159(285)107(36-24-26-59-192)226-181(307)133(85-257)248-182(308)146(89(7)8)250-178(304)130(79-145(276)277)243-172(298)126(75-139(200)268)245-187(313)151(96(15)260)253-175(301)122(70-99-44-48-103(262)49-45-99)244-185(311)149(94(13)258)249-142(271)82-218-155(281)113(50-54-134(195)263)228-179(305)131(83-255)246-154(280)105(194)72-101-81-212-86-219-101/h19-23,32-35,42-49,80-81,86-96,105,107-133,146-151,217,255-262H,17-18,24-31,36-41,50-79,82-85,192-194H2,1-16H3,(H2,195,263)(H2,196,264)(H2,197,265)(H2,198,266)(H2,199,267)(H2,200,268)(H2,201,269)(H2,202,270)(H2,203,278)(H,212,219)(H,218,281)(H,220,309)(H,221,282)(H,222,279)(H,223,284)(H,224,283)(H,225,296)(H,226,307)(H,227,306)(H,228,305)(H,229,288)(H,230,292)(H,231,312)(H,232,310)(H,233,294)(H,234,295)(H,235,285)(H,236,289)(H,237,290)(H,238,286)(H,239,287)(H,240,291)(H,241,297)(H,242,293)(H,243,298)(H,244,311)(H,245,313)(H,246,280)(H,247,299)(H,248,308)(H,249,271)(H,250,304)(H,251,302)(H,252,300)(H,253,301)(H,254,303)(H,272,273)(H,274,275)(H,276,277)(H4,204,205,213)(H4,206,207,214)(H4,208,209,215)(H4,210,211,216)/t90-,91-,92-,93-,94+,95+,96+,105-,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-,132-,133-,146-,147-,148-,149-,150-,151-/m0/s1

Standard InChI Key:  JHVUZGCGUCYAIA-HEDJEVLGSA-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: 4455.96

Molecular Weight (Monoisotopic): 4453.2210

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