ID: ALA5182173

Max Phase: Preclinical

Molecular Formula: C215H317N51O66S

Molecular Weight: 4704.26

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](CCCNC(=N)N)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](C)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(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)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/C215H317N51O66S/c1-21-24-52-140(188(299)230-104-166(276)240-154(93-130-99-227-137-54-37-35-50-134(130)137)198(309)248-147(53-25-22-2)213(324)266(20)162(98-175(290)291)214(325)265(19)161(181(220)292)92-126-48-33-28-34-49-126)244-196(307)150(90-127-59-61-129(62-60-127)111-333(326,327)328)253-200(311)156(96-173(286)287)241-169(279)110-332-85-83-329-80-78-224-168(278)109-331-84-82-330-81-79-225-187(298)139(58-43-77-226-215(221)222)238-164(274)102-229-189(300)141(56-39-41-75-216)247-208(319)176(115(8)9)261-201(312)149(87-114(6)7)251-199(310)155(94-131-100-228-138-55-38-36-51-135(131)138)249-185(296)121(16)237-210(321)178(117(12)23-3)263-202(313)152(88-124-44-29-26-30-45-124)252-194(305)146(70-74-172(284)285)246-193(304)142(57-40-42-76-217)242-183(294)119(14)234-182(293)118(13)236-192(303)145(67-71-163(219)273)239-165(275)103-231-191(302)144(69-73-171(282)283)245-195(306)148(86-113(4)5)250-197(308)151(91-128-63-65-133(272)66-64-128)254-205(316)158(106-267)257-207(318)160(108-269)258-209(320)177(116(10)11)262-204(315)157(97-174(288)289)255-206(317)159(107-268)259-212(323)180(123(18)271)264-203(314)153(89-125-46-31-27-32-47-125)256-211(322)179(122(17)270)260-167(277)105-232-190(301)143(68-72-170(280)281)243-184(295)120(15)235-186(297)136(218)95-132-101-223-112-233-132/h26-38,44-51,54-55,59-66,99-101,112-123,136,139-162,176-180,227-228,267-272H,21-25,39-43,52-53,56-58,67-98,102-111,216-218H2,1-20H3,(H2,219,273)(H2,220,292)(H,223,233)(H,224,278)(H,225,298)(H,229,300)(H,230,299)(H,231,302)(H,232,301)(H,234,293)(H,235,297)(H,236,303)(H,237,321)(H,238,274)(H,239,275)(H,240,276)(H,241,279)(H,242,294)(H,243,295)(H,244,307)(H,245,306)(H,246,304)(H,247,319)(H,248,309)(H,249,296)(H,250,308)(H,251,310)(H,252,305)(H,253,311)(H,254,316)(H,255,317)(H,256,322)(H,257,318)(H,258,320)(H,259,323)(H,260,277)(H,261,312)(H,262,315)(H,263,313)(H,264,314)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H4,221,222,226)(H,326,327,328)/t117-,118-,119-,120-,121-,122+,123+,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+,176-,177-,178-,179-,180-/m0/s1

Standard InChI Key:  LBJCFYRWIGIUNI-KQFASMHKSA-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: 4704.26

Molecular Weight (Monoisotopic): 4701.2737

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