ID: ALA5182323

Max Phase: Preclinical

Molecular Formula: C250H378N54O78S

Molecular Weight: 5420.14

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](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)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/C250H378N54O78S/c1-21-24-66-168(222(343)267-130-197(316)278-183(119-158-125-264-165-68-51-49-64-162(158)165)232(353)286-175(67-25-22-2)247(368)304(20)191(124-209(334)335)248(369)303(19)190(215(254)336)118-154-62-45-40-46-63-154)282-230(351)179(116-155-75-77-157(78-76-155)139-383(372,373)374)291-234(355)185(122-207(330)331)279-202(321)138-382-111-107-377-102-98-261-201(320)137-381-110-106-378-103-99-262-221(342)167(72-57-95-263-250(255)256)275-195(314)128-266-223(344)169(71-54-56-94-258-199(318)135-379-108-105-376-101-97-260-200(319)136-380-109-104-375-100-96-259-193(312)89-84-176(249(370)371)277-194(313)73-47-36-34-32-30-28-26-27-29-31-33-35-37-48-74-203(322)323)285-242(363)210(143(8)9)299-235(356)178(113-142(6)7)289-233(354)184(120-159-126-265-166-69-52-50-65-163(159)166)287-219(340)149(16)274-244(365)212(145(12)23-3)301-236(357)181(114-152-58-41-38-42-59-152)290-228(349)174(87-92-206(328)329)284-227(348)170(70-53-55-93-251)280-217(338)147(14)271-216(337)146(13)273-226(347)173(83-88-192(253)311)276-196(315)129-268-225(346)172(86-91-205(326)327)283-229(350)177(112-141(4)5)288-231(352)180(117-156-79-81-161(310)82-80-156)292-239(360)187(132-305)295-241(362)189(134-307)296-243(364)211(144(10)11)300-238(359)186(123-208(332)333)293-240(361)188(133-306)297-246(367)214(151(18)309)302-237(358)182(115-153-60-43-39-44-61-153)294-245(366)213(150(17)308)298-198(317)131-269-224(345)171(85-90-204(324)325)281-218(339)148(15)272-220(341)164(252)121-160-127-257-140-270-160/h38-46,49-52,58-65,68-69,75-82,125-127,140-151,164,167-191,210-214,264-265,305-310H,21-37,47-48,53-57,66-67,70-74,83-124,128-139,251-252H2,1-20H3,(H2,253,311)(H2,254,336)(H,257,270)(H,258,318)(H,259,312)(H,260,319)(H,261,320)(H,262,342)(H,266,344)(H,267,343)(H,268,346)(H,269,345)(H,271,337)(H,272,341)(H,273,347)(H,274,365)(H,275,314)(H,276,315)(H,277,313)(H,278,316)(H,279,321)(H,280,338)(H,281,339)(H,282,351)(H,283,350)(H,284,348)(H,285,363)(H,286,353)(H,287,340)(H,288,352)(H,289,354)(H,290,349)(H,291,355)(H,292,360)(H,293,361)(H,294,366)(H,295,362)(H,296,364)(H,297,367)(H,298,317)(H,299,356)(H,300,359)(H,301,357)(H,302,358)(H,322,323)(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H,370,371)(H4,255,256,263)(H,372,373,374)/t145-,146-,147-,148-,149-,150+,151+,164-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191+,210-,211-,212-,213-,214-/m0/s1

Standard InChI Key:  SWPVZVACCVTLLE-PYISVRNKSA-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: 5420.14

Molecular Weight (Monoisotopic): 5416.6993

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