ID: ALA4782960

Max Phase: Preclinical

Molecular Formula: C190H293N57O56S2

Molecular Weight: 4335.91

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CS)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)N[C@@H](CS)C(=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(O)cc1)C(N)=O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C190H293N57O56S2/c1-17-95(12)149(243-177(294)136(87-305)240-154(271)110(192)77-104-82-205-88-211-104)182(299)225-120(27-18-19-61-191)185(302)246-67-25-33-138(246)178(295)222-116(52-57-143(258)259)155(272)215-98(15)184(301)245-66-24-32-137(245)180(297)241-135(86-304)176(293)221-118(54-59-145(262)263)163(280)237-132(81-147(266)267)165(282)214-97(14)153(270)239-134(85-249)186(303)247-68-26-34-139(247)179(296)223-119(55-60-146(264)265)161(278)220-117(53-58-144(260)261)162(279)227-123(70-91(4)5)167(284)235-130(79-141(194)256)172(289)218-112(29-21-63-208-188(199)200)158(275)231-127(75-102-39-47-108(253)48-40-102)170(287)232-126(74-101-37-45-107(252)46-38-101)164(281)213-96(13)152(269)238-133(84-248)175(292)230-122(69-90(2)3)166(283)217-113(30-22-64-209-189(201)202)159(276)234-129(78-105-83-206-89-212-105)171(288)233-128(76-103-41-49-109(254)50-42-103)169(286)228-124(71-92(6)7)168(285)236-131(80-142(195)257)173(290)229-125(72-93(8)9)174(291)242-148(94(10)11)181(298)244-150(99(16)250)183(300)224-114(31-23-65-210-190(203)204)156(273)219-115(51-56-140(193)255)160(277)216-111(28-20-62-207-187(197)198)157(274)226-121(151(196)268)73-100-35-43-106(251)44-36-100/h35-50,82-83,88-99,110-139,148-150,248-254,304-305H,17-34,51-81,84-87,191-192H2,1-16H3,(H2,193,255)(H2,194,256)(H2,195,257)(H2,196,268)(H,205,211)(H,206,212)(H,213,281)(H,214,282)(H,215,272)(H,216,277)(H,217,283)(H,218,289)(H,219,273)(H,220,278)(H,221,293)(H,222,295)(H,223,296)(H,224,300)(H,225,299)(H,226,274)(H,227,279)(H,228,286)(H,229,290)(H,230,292)(H,231,275)(H,232,287)(H,233,288)(H,234,276)(H,235,284)(H,236,285)(H,237,280)(H,238,269)(H,239,270)(H,240,271)(H,241,297)(H,242,291)(H,243,294)(H,244,298)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,197,198,207)(H4,199,200,208)(H4,201,202,209)(H4,203,204,210)/t95-,96-,97-,98-,99+,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,148-,149-,150-/m0/s1

Standard InChI Key:  FZGWHMGPCXFAIX-MKMVJXNCSA-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: 4335.91

Molecular Weight (Monoisotopic): 4333.1273

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