ID: ALA5185239

Max Phase: Preclinical

Molecular Formula: C221H329N49O73S

Molecular Weight: 4872.40

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[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](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)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(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C221H329N49O73S/c1-23-27-51-140(191(307)234-108-165(278)240-156(97-130-104-231-137-53-37-35-49-134(130)137)203(319)251-150(52-28-24-2)218(334)270(22)162(103-178(300)301)219(335)269(21)161(186(227)302)96-126-47-33-30-34-48-126)243-202(318)153(94-127-58-60-129(61-59-127)112-344(337,338)339)254-206(322)159(101-176(296)297)241-168(281)111-343-90-88-340-85-83-229-167(280)110-342-89-87-341-86-84-230-190(306)139(55-39-42-80-222)239-164(277)107-233-192(308)141(56-40-43-81-223)248-212(328)180(117(11)25-3)263-207(323)152(92-115(7)8)252-204(320)157(98-131-105-232-138-54-38-36-50-135(131)138)255-199(315)148(71-78-174(292)293)249-213(329)181(118(12)26-4)264-208(324)154(93-125-45-31-29-32-46-125)253-198(314)147(70-77-173(290)291)245-195(311)142(57-41-44-82-224)242-188(304)120(14)237-187(303)119(13)238-194(310)144(67-74-170(284)285)244-196(312)145(68-75-171(286)287)246-197(313)146(69-76-172(288)289)247-201(317)151(91-114(5)6)257-216(332)183(122(16)272)265-200(316)149(72-79-175(294)295)250-215(331)185(124(18)274)267-211(327)179(116(9)10)262-210(326)160(102-177(298)299)256-205(321)158(100-163(226)276)259-217(333)184(123(17)273)266-209(325)155(95-128-62-64-133(275)65-63-128)258-214(330)182(121(15)271)261-166(279)109-235-193(309)143(66-73-169(282)283)260-220(336)221(19,20)268-189(305)136(225)99-132-106-228-113-236-132/h29-38,45-50,53-54,58-65,104-106,113-124,136,139-162,179-185,231-232,271-275H,23-28,39-44,51-52,55-57,66-103,107-112,222-225H2,1-22H3,(H2,226,276)(H2,227,302)(H,228,236)(H,229,280)(H,230,306)(H,233,308)(H,234,307)(H,235,309)(H,237,303)(H,238,310)(H,239,277)(H,240,278)(H,241,281)(H,242,304)(H,243,318)(H,244,312)(H,245,311)(H,246,313)(H,247,317)(H,248,328)(H,249,329)(H,250,331)(H,251,319)(H,252,320)(H,253,314)(H,254,322)(H,255,315)(H,256,321)(H,257,332)(H,258,330)(H,259,333)(H,260,336)(H,261,279)(H,262,326)(H,263,323)(H,264,324)(H,265,316)(H,266,325)(H,267,327)(H,268,305)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,337,338,339)/t117-,118-,119-,120-,121+,122+,123+,124+,136-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162+,179-,180-,181-,182-,183-,184-,185-/m0/s1

Standard InChI Key:  BGYSLTFUCVTLKC-KMMJXFMGSA-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: 4872.40

Molecular Weight (Monoisotopic): 4869.3259

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. Yang Q, Zhou F, Tang X, Wang J, Feng H, Jiang W, Jin L, Jiang N, Yuan Y, Han J, Yan Z..  (2022)  Peptide-based long-acting co-agonists of GLP-1 and cholecystokinin 1 receptors as novel anti-diabesity agents.,  233  [PMID:35231829] [10.1016/j.ejmech.2022.114214]

Source

Source(1):

• Scientific Literature