ID: ALA4749279

Max Phase: Preclinical

Molecular Formula: C231H358N68O69S

Molecular Weight: 5223.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](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](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C231H358N68O69S/c1-22-118(16)183(296-214(354)155(89-123-40-25-23-26-41-123)281-205(345)150(85-112(4)5)275-196(336)140(51-38-81-253-231(246)247)272-221(361)181(116(12)13)294-187(327)119(17)260-191(331)144(64-71-176(317)318)268-200(340)145(65-72-177(319)320)269-201(341)146(66-73-178(321)322)270-203(343)148(75-83-369-21)271-199(339)143(63-70-170(237)311)266-192(332)135(46-31-33-76-232)263-217(357)164(106-301)290-207(347)152(87-114(8)9)278-212(352)161(98-180(325)326)286-219(359)166(108-303)292-226(366)185(121(19)305)297-215(355)156(90-124-42-27-24-28-43-124)287-224(364)184(120(18)304)293-174(315)103-257-189(329)141(61-68-168(235)309)265-216(356)163(105-300)289-188(328)133(234)94-128-100-248-109-258-128)223(363)274-147(67-74-179(323)324)202(342)282-157(93-127-99-254-134-45-30-29-44-132(127)134)209(349)277-149(84-111(2)3)204(344)262-136(47-32-34-77-233)194(334)284-159(96-171(238)312)190(330)256-102-173(314)255-104-175(316)299-82-39-52-167(299)220(360)291-165(107-302)218(358)264-137(48-35-78-250-228(240)241)195(335)283-158(95-129-101-249-110-259-129)210(350)280-154(91-125-53-57-130(307)58-54-125)208(348)276-151(86-113(6)7)206(346)285-160(97-172(239)313)211(351)279-153(88-115(10)11)213(353)295-182(117(14)15)222(362)298-186(122(20)306)225(365)273-139(50-37-80-252-230(244)245)193(333)267-142(62-69-169(236)310)198(338)261-138(49-36-79-251-229(242)243)197(337)288-162(227(367)368)92-126-55-59-131(308)60-56-126/h23-30,40-45,53-60,99-101,109-122,133,135-167,181-186,254,300-308H,22,31-39,46-52,61-98,102-108,232-234H2,1-21H3,(H2,235,309)(H2,236,310)(H2,237,311)(H2,238,312)(H2,239,313)(H,248,258)(H,249,259)(H,255,314)(H,256,330)(H,257,329)(H,260,331)(H,261,338)(H,262,344)(H,263,357)(H,264,358)(H,265,356)(H,266,332)(H,267,333)(H,268,340)(H,269,341)(H,270,343)(H,271,339)(H,272,361)(H,273,365)(H,274,363)(H,275,336)(H,276,348)(H,277,349)(H,278,352)(H,279,351)(H,280,350)(H,281,345)(H,282,342)(H,283,335)(H,284,334)(H,285,346)(H,286,359)(H,287,364)(H,288,337)(H,289,328)(H,290,347)(H,291,360)(H,292,366)(H,293,315)(H,294,327)(H,295,353)(H,296,354)(H,297,355)(H,298,362)(H,317,318)(H,319,320)(H,321,322)(H,323,324)(H,325,326)(H,367,368)(H4,240,241,250)(H4,242,243,251)(H4,244,245,252)(H4,246,247,253)/t118-,119-,120+,121+,122+,133-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155?,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167+,181-,182-,183-,184-,185-,186-/m0/s1

Standard InChI Key:  OQWWPGFZOFJMCP-DCKQJDKTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 5223.88

Molecular Weight (Monoisotopic): 5220.6316

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. Milliken BT,Elfers C,Chepurny OG,Chichura KS,Sweet IR,Borner T,Hayes MR,De Jonghe BC,Holz GG,Roth CL,Doyle RP.  (2021)  Design and Evaluation of Peptide Dual-Agonists of GLP-1 and NPY2 Receptors for Glucoregulation and Weight Loss with Mitigated Nausea and Emesis.,  64  (2.0): [PMID:33449689] [10.1021/acs.jmedchem.0c01783]

Source

Source(1):

• Scientific Literature