ID: ALA3099724

Max Phase: Preclinical

Molecular Formula: C177H273N53O54

Molecular Weight: 4007.45

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)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](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(N)=O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C177H273N53O54/c1-16-88(10)138(182)168(279)212-112(26-17-18-60-178)172(283)229-66-24-32-127(229)166(277)209-109(52-57-134(244)245)145(256)202-92(14)171(282)228-65-23-31-126(228)165(276)197-80-132(241)203-107(51-56-133(242)243)150(261)223-123(78-137(250)251)156(267)200-90(12)143(254)225-125(82-232)173(284)230-67-25-33-128(230)167(278)210-111(54-59-136(248)249)152(263)208-110(53-58-135(246)247)153(264)214-115(69-85(4)5)158(269)222-122(77-131(181)240)163(274)206-104(28-20-62-194-175(186)187)148(259)217-118(73-96-38-46-101(236)47-39-96)161(272)218-117(72-95-36-44-100(235)45-37-95)154(265)199-89(11)142(253)224-124(81-231)164(275)216-114(68-84(2)3)157(268)205-105(29-21-63-195-176(188)189)149(260)220-120(75-98-79-192-83-198-98)162(273)219-119(74-97-40-48-102(237)49-41-97)160(271)215-116(70-86(6)7)159(270)221-121(76-130(180)239)155(266)201-91(13)144(255)226-139(87(8)9)169(280)227-140(93(15)233)170(281)211-106(30-22-64-196-177(190)191)146(257)207-108(50-55-129(179)238)151(262)204-103(27-19-61-193-174(184)185)147(258)213-113(141(183)252)71-94-34-42-99(234)43-35-94/h34-49,79,83-93,103-128,138-140,231-237H,16-33,50-78,80-82,178,182H2,1-15H3,(H2,179,238)(H2,180,239)(H2,181,240)(H2,183,252)(H,192,198)(H,197,276)(H,199,265)(H,200,267)(H,201,266)(H,202,256)(H,203,241)(H,204,262)(H,205,268)(H,206,274)(H,207,257)(H,208,263)(H,209,277)(H,210,278)(H,211,281)(H,212,279)(H,213,258)(H,214,264)(H,215,271)(H,216,275)(H,217,259)(H,218,272)(H,219,273)(H,220,260)(H,221,270)(H,222,269)(H,223,261)(H,224,253)(H,225,254)(H,226,255)(H,227,280)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)/t88-,89-,90-,91-,92-,93+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,138-,139-,140-/m0/s1

Standard InChI Key:  YPWSGCQYXRRYDF-NGUHXVKZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4007.45

Molecular Weight (Monoisotopic): 4005.0245

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. Albertsen L, Andersen JJ, Paulsson JF, Thomsen JK, Norrild JC, Strømgaard K..  (2013)  Design and Synthesis of Peptide YY Analogues with C-terminal Backbone Amide-to-Ester Modifications.,  4  (12): [PMID:24900634] [10.1021/ml400335g]

2. Albertsen L, Andersen JJ, Paulsson JF, Thomsen JK, Norrild JC, Strømgaard K..  (2013)  Design and Synthesis of Peptide YY Analogues with C-terminal Backbone Amide-to-Ester Modifications.,  4  (12): [PMID:24900634] [10.1021/ml400335g]

Source

Source(1):

• Scientific Literature