ID: ALA5220251

Max Phase: Preclinical

Molecular Formula: C186H281N55O61

Molecular Weight: 4263.62

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](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(=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/C186H281N55O61/c1-13-91(8)147(179(297)216-112(51-54-142(260)261)161(279)221-118(68-99-75-202-105-32-18-17-31-103(99)105)165(283)218-113(63-88(2)3)162(280)212-106(33-19-21-55-187)159(277)222-119(70-136(192)254)154(272)204-77-138(256)203-80-141(259)238-59-25-37-130(238)176(294)232-128(85-246)175(293)230-125(82-243)155(273)206-78-139(257)208-93(10)182(300)240-61-27-39-132(240)184(302)241-62-28-40-133(241)183(301)239-60-26-38-131(239)177(295)228-124(81-242)150(194)268)236-169(287)116(65-96-29-15-14-16-30-96)220-167(285)121(72-143(262)263)223-160(278)111(50-53-135(191)253)210-151(269)92(9)209-156(274)108(35-23-57-200-185(195)196)211-157(275)109(36-24-58-201-186(197)198)214-173(291)127(84-245)231-168(286)122(73-144(264)265)224-163(281)114(64-89(4)5)217-164(282)115(66-97-41-45-101(250)46-42-97)219-158(276)107(34-20-22-56-188)213-174(292)129(86-247)233-178(296)146(90(6)7)235-171(289)123(74-145(266)267)225-166(284)120(71-137(193)255)227-181(299)149(95(12)249)237-170(288)117(67-98-43-47-102(251)48-44-98)226-180(298)148(94(11)248)234-140(258)79-205-153(271)110(49-52-134(190)252)215-172(290)126(83-244)229-152(270)104(189)69-100-76-199-87-207-100/h14-18,29-32,41-48,75-76,87-95,104,106-133,146-149,202,242-251H,13,19-28,33-40,49-74,77-86,187-189H2,1-12H3,(H2,190,252)(H2,191,253)(H2,192,254)(H2,193,255)(H2,194,268)(H,199,207)(H,203,256)(H,204,272)(H,205,271)(H,206,273)(H,208,257)(H,209,274)(H,210,269)(H,211,275)(H,212,280)(H,213,292)(H,214,291)(H,215,290)(H,216,297)(H,217,282)(H,218,283)(H,219,276)(H,220,285)(H,221,279)(H,222,277)(H,223,278)(H,224,281)(H,225,284)(H,226,298)(H,227,299)(H,228,295)(H,229,270)(H,230,293)(H,231,286)(H,232,294)(H,233,296)(H,234,258)(H,235,289)(H,236,287)(H,237,288)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,195,196,200)(H4,197,198,201)/t91-,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-,132-,133-,146-,147-,148-,149-/m0/s1

Standard InChI Key:  XMCATYNOVRHITF-MFTKENDISA-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: 4263.62

Molecular Weight (Monoisotopic): 4261.0577

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