ID: ALA4788908

Max Phase: Preclinical

Molecular Formula: C181H276N56O55S2

Molecular Weight: 4180.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)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](CS)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](CS)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

Standard InChI:  InChI=1S/C181H276N56O55S2/c1-13-89(8)142(233-147(262)104(183)72-98-77-196-84-203-98)173(288)217-114(23-14-15-57-182)176(291)236-63-21-29-131(236)171(286)214-111(49-54-138(251)252)148(263)207-92(11)175(290)235-62-20-28-130(235)170(285)202-79-136(248)208-109(48-53-137(249)250)153(268)228-125(76-141(257)258)158(273)206-91(10)146(261)230-127(81-239)177(292)237-64-22-30-132(237)172(287)215-113(51-56-140(255)256)155(270)213-112(50-55-139(253)254)156(271)219-116(65-86(2)3)159(274)226-123(74-134(185)246)165(280)210-106(25-17-59-199-179(190)191)151(266)222-120(70-96-35-43-102(243)44-36-96)163(278)223-119(69-95-33-41-101(242)42-34-95)157(272)205-90(9)145(260)229-126(80-238)167(282)232-128(82-293)168(283)211-107(26-18-60-200-180(192)193)152(267)225-122(73-99-78-197-85-204-99)164(279)224-121(71-97-37-45-103(244)46-38-97)162(277)220-117(66-87(4)5)160(275)227-124(75-135(186)247)166(281)221-118(67-88(6)7)161(276)231-129(83-294)169(284)234-143(93(12)240)174(289)216-108(27-19-61-201-181(194)195)149(264)212-110(47-52-133(184)245)154(269)209-105(24-16-58-198-178(188)189)150(265)218-115(144(187)259)68-94-31-39-100(241)40-32-94/h31-46,77-78,84-93,104-132,142-143,238-244,293-294H,13-30,47-76,79-83,182-183H2,1-12H3,(H2,184,245)(H2,185,246)(H2,186,247)(H2,187,259)(H,196,203)(H,197,204)(H,202,285)(H,205,272)(H,206,273)(H,207,263)(H,208,248)(H,209,269)(H,210,280)(H,211,283)(H,212,264)(H,213,270)(H,214,286)(H,215,287)(H,216,289)(H,217,288)(H,218,265)(H,219,271)(H,220,277)(H,221,281)(H,222,266)(H,223,278)(H,224,279)(H,225,267)(H,226,274)(H,227,275)(H,228,268)(H,229,260)(H,230,261)(H,231,276)(H,232,282)(H,233,262)(H,234,284)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H4,188,189,198)(H4,190,191,199)(H4,192,193,200)(H4,194,195,201)/t89-,90-,91-,92-,93+,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-,129-,130-,131-,132-,142-,143-/m0/s1

Standard InChI Key:  VROYFKUCFMVREZ-CNYWZPGFSA-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: 4180.67

Molecular Weight (Monoisotopic): 4177.9963

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. Lear S,Pflimlin E,Zhou Z,Huang D,Weng S,Nguyen-Tran V,Joseph SB,Roller S,Peterson S,Li J,Tremblay M,Schultz PG,Shen W.  (2020)  Engineering of a Potent, Long-Acting NPY2R Agonist for Combination with a GLP-1R Agonist as a Multi-Hormonal Treatment for Obesity.,  63  (17.0): [PMID:32844654] [10.1021/acs.jmedchem.0c00740]

Source

Source(1):

• Scientific Literature