ID: ALA5220241

Max Phase: Preclinical

Molecular Formula: C213H330N58O66

Molecular Weight: 4759.32

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)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(N)=O)C(=O)O

Standard InChI:  InChI=1S/C213H330N58O66/c1-14-16-17-18-19-20-21-22-23-24-25-26-30-58-162(287)238-135(211(336)337)69-73-161(286)227-77-38-35-49-127(175(221)300)239-197(322)150(105-275)262-203(328)154-55-42-81-269(154)209(334)156-57-44-83-271(156)210(335)155-56-43-82-270(155)208(333)114(11)236-164(289)99-234-180(305)147(102-272)259-201(326)151(106-276)261-202(327)153-54-41-80-268(153)166(291)101-231-163(288)98-232-179(304)142(91-159(219)284)252-184(309)128(50-33-36-75-214)242-187(312)136(84-109(3)4)248-190(315)141(89-120-96-230-126-48-32-31-47-124(120)126)251-186(311)134(70-74-167(292)293)246-205(330)172(112(9)15-2)266-194(319)139(86-117-45-28-27-29-46-117)250-192(317)144(93-168(294)295)253-185(310)133(68-72-158(218)283)240-176(301)113(10)237-181(306)130(52-39-78-228-212(222)223)241-182(307)131(53-40-79-229-213(224)225)244-199(324)149(104-274)260-193(318)145(94-169(296)297)254-188(313)137(85-110(5)6)247-189(314)138(87-118-59-63-122(280)64-60-118)249-183(308)129(51-34-37-76-215)243-200(325)152(107-277)263-204(329)171(111(7)8)265-196(321)146(95-170(298)299)255-191(316)143(92-160(220)285)257-207(332)174(116(13)279)267-195(320)140(88-119-61-65-123(281)66-62-119)256-206(331)173(115(12)278)264-165(290)100-233-178(303)132(67-71-157(217)282)245-198(323)148(103-273)258-177(302)125(216)90-121-97-226-108-235-121/h27-29,31-32,45-48,59-66,96-97,108-116,125,127-156,171-174,230,272-281H,14-26,30,33-44,49-58,67-95,98-107,214-216H2,1-13H3,(H2,217,282)(H2,218,283)(H2,219,284)(H2,220,285)(H2,221,300)(H,226,235)(H,227,286)(H,231,288)(H,232,304)(H,233,303)(H,234,305)(H,236,289)(H,237,306)(H,238,287)(H,239,322)(H,240,301)(H,241,307)(H,242,312)(H,243,325)(H,244,324)(H,245,323)(H,246,330)(H,247,314)(H,248,315)(H,249,308)(H,250,317)(H,251,311)(H,252,309)(H,253,310)(H,254,313)(H,255,316)(H,256,331)(H,257,332)(H,258,302)(H,259,326)(H,260,318)(H,261,327)(H,262,328)(H,263,329)(H,264,290)(H,265,321)(H,266,319)(H,267,320)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,336,337)(H4,222,223,228)(H4,224,225,229)/t112-,113-,114-,115+,116+,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148+,149-,150-,151-,152-,153-,154-,155-,156-,171-,172-,173-,174-/m0/s1

Standard InChI Key:  DEWHPSCFRSGWHF-UYGACPDMSA-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: 4759.32

Molecular Weight (Monoisotopic): 4756.4249

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