ID: ALA4792837

Max Phase: Preclinical

Molecular Formula: C211H336N58O61S2

Molecular Weight: 4725.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@@H]1CCCNC(=O)CSC[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)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](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)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](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)CSCC(=O)N1

Standard InChI:  InChI=1S/C211H336N58O61S2/c1-16-18-19-20-21-22-23-24-25-26-27-47-162(280)228-79-86-328-91-92-329-87-80-229-163(281)72-85-327-89-90-330-88-81-230-177(296)131-39-30-74-227-165(283)110-331-108-154(241-164(282)105-235-199(318)156-44-35-82-267(156)205(324)120(14)239-178(297)137(65-69-167(285)286)247-200(319)157-45-36-83-268(157)206(325)140(38-28-29-73-212)250-202(321)171(216)117(11)17-2)197(316)261-151(103-170(291)292)187(306)238-119(13)176(295)263-153(107-271)207(326)269-84-37-46-158(269)201(320)248-139(67-71-169(289)290)184(303)246-138(66-70-168(287)288)185(304)264-155(109-332-111-166(284)240-131)198(317)260-149(101-160(214)278)193(312)244-133(41-32-76-232-209(220)221)181(300)255-146(98-124-52-60-129(275)61-53-124)191(310)256-145(97-123-50-58-128(274)59-51-123)186(305)237-118(12)175(294)262-152(106-270)196(315)254-142(93-113(3)4)188(307)243-134(42-33-77-233-210(222)223)182(301)258-148(100-126-104-226-112-236-126)192(311)257-147(99-125-54-62-130(276)63-55-125)190(309)252-143(94-114(5)6)189(308)259-150(102-161(215)279)194(313)253-144(95-115(7)8)195(314)265-172(116(9)10)203(322)266-173(121(15)272)204(323)249-135(43-34-78-234-211(224)225)179(298)245-136(64-68-159(213)277)183(302)242-132(40-31-75-231-208(218)219)180(299)251-141(174(217)293)96-122-48-56-127(273)57-49-122/h48-63,104,112-121,131-158,171-173,270-276H,16-47,64-103,105-111,212,216H2,1-15H3,(H2,213,277)(H2,214,278)(H2,215,279)(H2,217,293)(H,226,236)(H,227,283)(H,228,280)(H,229,281)(H,230,296)(H,235,318)(H,237,305)(H,238,306)(H,239,297)(H,240,284)(H,241,282)(H,242,302)(H,243,307)(H,244,312)(H,245,298)(H,246,303)(H,247,319)(H,248,320)(H,249,323)(H,250,321)(H,251,299)(H,252,309)(H,253,313)(H,254,315)(H,255,300)(H,256,310)(H,257,311)(H,258,301)(H,259,308)(H,260,317)(H,261,316)(H,262,294)(H,263,295)(H,264,304)(H,265,314)(H,266,322)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H4,218,219,231)(H4,220,221,232)(H4,222,223,233)(H4,224,225,234)/t117-,118-,119-,120-,121+,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,171-,172-,173-/m0/s1

Standard InChI Key:  CZKFFLGKTRICFA-RVWFEAGWSA-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: 4725.49

Molecular Weight (Monoisotopic): 4722.4414

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