ID: ALA4277590

Max Phase: Preclinical

Molecular Formula: C180H277FN52O54

Molecular Weight: 4052.50

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](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(F)cc1)C(=O)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C180H277FN52O54/c1-17-91(12)141(186)170(280)214-114(27-18-19-61-182)174(284)232-67-25-33-130(232)168(278)211-111(53-58-137(246)247)146(256)204-94(15)173(283)231-66-24-32-129(231)167(277)200-82-135(243)205-109(52-57-136(244)245)151(261)225-125(80-140(252)253)156(266)203-93(14)145(255)228-128(84-235)175(285)233-68-26-34-131(233)169(279)212-113(55-60-139(250)251)153(263)210-112(54-59-138(248)249)154(264)215-116(70-87(4)5)158(268)223-123(78-133(184)241)163(273)208-105(28-20-62-196-177(187)188)148(258)219-120(74-98-39-47-103(238)48-40-98)161(271)220-119(73-97-37-45-102(237)46-38-97)155(265)202-92(13)144(254)227-127(83-234)166(276)218-115(69-86(2)3)157(267)207-106(29-21-63-197-178(189)190)149(259)222-122(77-101-81-195-85-201-101)162(272)221-121(75-99-41-49-104(239)50-42-99)160(270)216-117(71-88(6)7)159(269)224-124(79-134(185)242)164(274)217-118(72-89(8)9)165(275)229-142(90(10)11)171(281)230-143(95(16)236)172(282)213-108(31-23-65-199-180(193)194)147(257)209-110(51-56-132(183)240)152(262)206-107(30-22-64-198-179(191)192)150(260)226-126(176(286)287)76-96-35-43-100(181)44-36-96/h35-50,81,85-95,105-131,141-143,234-239H,17-34,51-80,82-84,182,186H2,1-16H3,(H2,183,240)(H2,184,241)(H2,185,242)(H,195,201)(H,200,277)(H,202,265)(H,203,266)(H,204,256)(H,205,243)(H,206,262)(H,207,267)(H,208,273)(H,209,257)(H,210,263)(H,211,278)(H,212,279)(H,213,282)(H,214,280)(H,215,264)(H,216,270)(H,217,274)(H,218,276)(H,219,258)(H,220,271)(H,221,272)(H,222,259)(H,223,268)(H,224,269)(H,225,261)(H,226,260)(H,227,254)(H,228,255)(H,229,275)(H,230,281)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,187,188,196)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t91-,92-,93-,94-,95+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,141-,142-,143-/m0/s1

Standard InChI Key:  JDJKUHVSQHHNHG-DQNUUZSMSA-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: 4052.50

Molecular Weight (Monoisotopic): 4050.0512

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. Østergaard S, Kofoed J, Paulsson JF, Madsen KG, Jorgensen R, Wulff BS..  (2018)  Design of Y2 Receptor Selective and Proteolytically Stable PYY3-36 Analogues.,  61  (23): [PMID:30399314] [10.1021/acs.jmedchem.8b01046]

Source

Source(1):

• Scientific Literature