ID: ALA5220497

Max Phase: Preclinical

Molecular Formula: C192H295N55O60

Molecular Weight: 4333.80

Representations

Canonical SMILES:  CC[C@H](C)[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(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=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/C192H295N55O60/c1-15-96(9)151(183(300)221-112(38-22-25-61-193)158(275)209-84-144(262)215-119(40-24-27-63-195)188(305)244-66-30-43-136(244)181(298)237-134(90-252)179(296)235-131(87-249)160(277)211-83-143(261)213-99(12)187(304)246-68-32-45-138(246)190(307)247-69-33-46-139(247)189(306)245-67-31-44-137(245)180(297)233-130(86-248)155(200)272)241-172(289)121(71-94(5)6)224-168(285)125(75-105-81-208-111-37-21-20-36-109(105)111)227-165(282)118(57-60-146(264)265)222-184(301)152(97(10)16-2)242-173(290)123(72-102-34-18-17-19-35-102)226-170(287)127(78-147(266)267)228-164(281)117(56-59-141(198)259)216-156(273)98(11)214-161(278)114(41-28-64-206-191(201)202)217-162(279)115(42-29-65-207-192(203)204)219-177(294)133(89-251)236-171(288)128(79-148(268)269)229-166(283)120(70-93(3)4)223-167(284)122(73-103-47-51-107(256)52-48-103)225-163(280)113(39-23-26-62-194)218-178(295)135(91-253)238-182(299)150(95(7)8)240-175(292)129(80-149(270)271)230-169(286)126(77-142(199)260)232-186(303)154(101(14)255)243-174(291)124(74-104-49-53-108(257)54-50-104)231-185(302)153(100(13)254)239-145(263)85-210-159(276)116(55-58-140(197)258)220-176(293)132(88-250)234-157(274)110(196)76-106-82-205-92-212-106/h17-21,34-37,47-54,81-82,92-101,110,112-139,150-154,208,248-257H,15-16,22-33,38-46,55-80,83-91,193-196H2,1-14H3,(H2,197,258)(H2,198,259)(H2,199,260)(H2,200,272)(H,205,212)(H,209,275)(H,210,276)(H,211,277)(H,213,261)(H,214,278)(H,215,262)(H,216,273)(H,217,279)(H,218,295)(H,219,294)(H,220,293)(H,221,300)(H,222,301)(H,223,284)(H,224,285)(H,225,280)(H,226,287)(H,227,282)(H,228,281)(H,229,283)(H,230,286)(H,231,302)(H,232,303)(H,233,297)(H,234,274)(H,235,296)(H,236,288)(H,237,298)(H,238,299)(H,239,263)(H,240,292)(H,241,289)(H,242,290)(H,243,291)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H4,201,202,206)(H4,203,204,207)/t96-,97-,98-,99-,100+,101+,110-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,150-,151-,152-,153-,154-/m0/s1

Standard InChI Key:  CBJGLFBQVWKKME-GITDKGITSA-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: 4333.80

Molecular Weight (Monoisotopic): 4331.1723

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