ID: ALA3099721

Max Phase: Preclinical

Molecular Formula: C177H272N52O55

Molecular Weight: 4008.43

Molecule Type: Unknown

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)O[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C177H272N52O55/c1-16-88(10)138(182)167(277)211-111(26-17-18-60-178)171(281)228-66-24-32-126(228)165(275)208-108(52-57-134(243)244)145(255)202-92(14)170(280)227-65-23-31-125(227)164(274)197-80-132(240)203-106(51-56-133(241)242)149(259)222-122(78-137(249)250)155(265)200-90(12)143(253)224-124(82-231)172(282)229-67-25-33-127(229)166(276)209-110(54-59-136(247)248)150(260)207-109(53-58-135(245)246)152(262)213-114(69-85(4)5)157(267)221-121(77-131(181)239)162(272)205-103(27-19-61-193-174(184)185)147(257)216-117(72-95-36-44-100(234)45-37-95)160(270)217-116(71-94-34-42-99(233)43-35-94)153(263)199-89(11)142(252)223-123(81-230)163(273)215-113(68-84(2)3)156(266)204-104(28-20-62-194-175(186)187)148(258)219-119(75-98-79-192-83-198-98)161(271)218-118(73-96-38-46-101(235)47-39-96)159(269)214-115(70-86(6)7)158(268)220-120(76-130(180)238)154(264)201-91(13)144(254)225-139(87(8)9)168(278)226-140(93(15)232)169(279)210-105(29-21-63-195-176(188)189)146(256)206-107(50-55-129(179)237)151(261)212-112(30-22-64-196-177(190)191)173(283)284-128(141(183)251)74-97-40-48-102(236)49-41-97/h34-49,79,83-93,103-128,138-140,230-236H,16-33,50-78,80-82,178,182H2,1-15H3,(H2,179,237)(H2,180,238)(H2,181,239)(H2,183,251)(H,192,198)(H,197,274)(H,199,263)(H,200,265)(H,201,264)(H,202,255)(H,203,240)(H,204,266)(H,205,272)(H,206,256)(H,207,260)(H,208,275)(H,209,276)(H,210,279)(H,211,277)(H,212,261)(H,213,262)(H,214,269)(H,215,273)(H,216,257)(H,217,270)(H,218,271)(H,219,258)(H,220,268)(H,221,267)(H,222,259)(H,223,252)(H,224,253)(H,225,254)(H,226,278)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(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:  CFIJSMFSIQREBI-NGUHXVKZSA-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: 4008.43

Molecular Weight (Monoisotopic): 4006.0086

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]

Source

Source(1):

• Scientific Literature