ID: ALA5182775

Max Phase: Preclinical

Molecular Formula: C256H390N52O85S

Molecular Weight: 5588.28

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](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](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/C256H390N52O85S/c1-23-27-65-168(225(351)271-134-196(318)278-185(123-158-130-268-165-67-51-49-63-162(158)165)237(363)289-178(66-28-24-2)252(378)308(22)191(129-212(344)345)253(379)307(21)190(220(261)346)122-154-61-45-42-46-62-154)281-236(362)182(120-155-74-76-157(77-75-155)140-394(383,384)385)292-240(366)188(127-210(340)341)279-201(323)139-393-116-112-388-107-103-266-200(322)138-392-115-111-389-108-104-267-224(350)167(69-53-56-98-257)276-195(317)133-270-226(352)169(71-55-58-100-263-198(320)136-390-113-110-387-106-102-265-199(321)137-391-114-109-386-105-101-264-193(315)90-82-179(254(380)381)277-194(316)72-47-39-37-35-33-31-29-30-32-34-36-38-40-48-73-202(324)325)286-246(372)214(145(11)25-3)301-241(367)181(118-143(7)8)290-238(364)186(124-159-131-269-166-68-52-50-64-163(159)166)293-233(359)176(88-96-208(336)337)287-247(373)215(146(12)26-4)302-242(368)183(119-153-59-43-41-44-60-153)291-232(358)175(87-95-207(334)335)283-229(355)170(70-54-57-99-258)280-222(348)148(14)274-221(347)147(13)275-228(354)172(84-92-204(328)329)282-230(356)173(85-93-205(330)331)284-231(357)174(86-94-206(332)333)285-235(361)180(117-142(5)6)295-250(376)217(150(16)310)303-234(360)177(89-97-209(338)339)288-249(375)219(152(18)312)305-245(371)213(144(9)10)300-244(370)189(128-211(342)343)294-239(365)187(126-192(260)314)297-251(377)218(151(17)311)304-243(369)184(121-156-78-80-161(313)81-79-156)296-248(374)216(149(15)309)299-197(319)135-272-227(353)171(83-91-203(326)327)298-255(382)256(19,20)306-223(349)164(259)125-160-132-262-141-273-160/h41-46,49-52,59-64,67-68,74-81,130-132,141-152,164,167-191,213-219,268-269,309-313H,23-40,47-48,53-58,65-66,69-73,82-129,133-140,257-259H2,1-22H3,(H2,260,314)(H2,261,346)(H,262,273)(H,263,320)(H,264,315)(H,265,321)(H,266,322)(H,267,350)(H,270,352)(H,271,351)(H,272,353)(H,274,347)(H,275,354)(H,276,317)(H,277,316)(H,278,318)(H,279,323)(H,280,348)(H,281,362)(H,282,356)(H,283,355)(H,284,357)(H,285,361)(H,286,372)(H,287,373)(H,288,375)(H,289,363)(H,290,364)(H,291,358)(H,292,366)(H,293,359)(H,294,365)(H,295,376)(H,296,374)(H,297,377)(H,298,382)(H,299,319)(H,300,370)(H,301,367)(H,302,368)(H,303,360)(H,304,369)(H,305,371)(H,306,349)(H,324,325)(H,326,327)(H,328,329)(H,330,331)(H,332,333)(H,334,335)(H,336,337)(H,338,339)(H,340,341)(H,342,343)(H,344,345)(H,380,381)(H,383,384,385)/t145-,146-,147-,148-,149+,150+,151+,152+,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+,213-,214-,215-,216-,217-,218-,219-/m0/s1

Standard InChI Key:  KIXDEQIKTJSBSA-VPZKMCAASA-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: 5588.28

Molecular Weight (Monoisotopic): 5584.7514

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