ID: ALA4799638

Max Phase: Preclinical

Molecular Formula: C219H340N60O60S2

Molecular Weight: 4837.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@@H]1CCCNC(=O)CSC[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)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]2CCCN2)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](C(=O)N[C@@H](CC(C)C)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)CSCC(=O)N1

Standard InChI:  InChI=1S/C219H340N60O60S2/c1-12-13-14-15-16-17-18-19-20-21-22-51-172(289)237-85-92-337-97-98-338-93-86-238-173(290)76-91-336-95-96-339-94-87-239-185(305)140-43-30-80-236-175(292)117-340-115-164(207(327)263-152(99-120(2)3)198(318)253-144(46-33-83-242-218(230)231)192(312)269-159(107-132-112-234-119-246-132)203(323)267-157(105-130-58-66-136(285)67-59-130)200(320)262-153(100-121(4)5)199(319)270-161(109-171(224)288)205(325)275-165(116-341-118-176(293)251-140)208(328)264-154(101-122(6)7)206(326)276-181(126(11)281)212(332)259-145(47-34-84-243-219(232)233)189(309)255-146(68-72-169(222)286)193(313)252-142(44-31-81-240-216(226)227)190(310)261-151(182(225)302)102-127-52-60-133(282)61-53-127)274-184(304)124(9)247-196(316)155(103-128-54-62-134(283)63-55-128)266-201(321)156(104-129-56-64-135(284)65-57-129)265-191(311)143(45-32-82-241-217(228)229)254-204(324)160(108-170(223)287)271-202(322)158(106-131-111-244-138-39-24-23-38-137(131)138)268-195(315)148(70-74-178(296)297)256-194(314)149(71-75-179(298)299)258-211(331)168-50-37-90-279(168)215(335)163(114-280)273-183(303)123(8)248-197(317)162(110-180(300)301)272-188(308)141(40-25-27-77-220)250-174(291)113-245-209(329)166-48-35-88-277(166)213(333)125(10)249-187(307)147(69-73-177(294)295)257-210(330)167-49-36-89-278(167)214(334)150(41-26-28-78-221)260-186(306)139-42-29-79-235-139/h23-24,38-39,52-67,111-112,119-126,139-168,181,235,244,280-285H,12-22,25-37,40-51,68-110,113-118,220-221H2,1-11H3,(H2,222,286)(H2,223,287)(H2,224,288)(H2,225,302)(H,234,246)(H,236,292)(H,237,289)(H,238,290)(H,239,305)(H,245,329)(H,247,316)(H,248,317)(H,249,307)(H,250,291)(H,251,293)(H,252,313)(H,253,318)(H,254,324)(H,255,309)(H,256,314)(H,257,330)(H,258,331)(H,259,332)(H,260,306)(H,261,310)(H,262,320)(H,263,327)(H,264,328)(H,265,311)(H,266,321)(H,267,323)(H,268,315)(H,269,312)(H,270,319)(H,271,322)(H,272,308)(H,273,303)(H,274,304)(H,275,325)(H,276,326)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H4,226,227,240)(H4,228,229,241)(H4,230,231,242)(H4,232,233,243)/t123-,124-,125-,126+,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164+,165-,166-,167-,168-,181-/m0/s1

Standard InChI Key:  VVIRXLDEJYXBEX-UEAPISFRSA-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: 4837.62

Molecular Weight (Monoisotopic): 4834.4840

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