(4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70S,73S,76S,79S,82S,85S,88S,91S)-52-((1H-imidazol-5-yl)methyl)-88-((1H-indol-3-yl)methyl)-91-((S)-2-((S)-2-acetamido-3-(1H-indol-3-yl)propanamido)-4-(methylthio)butanamido)-13,28,70,73-tetrakis(2-amino-2-oxoethyl)-7,22,25,31-tetrakis(3-amino-3-oxopropyl)-4-((S)-1-((S)-1-amino-4-methyl-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-16-(4-aminobutyl)-43,55,76-tri-sec-butyl-10,19,37,40,79-pentakis(2-carboxyethyl)-85-(carboxymethyl)-82-(3-guanidinopropyl)-67-(4-hydroxybenzyl)-64-((R)-1-hydroxyethyl)-34,49,61-tris(hydroxymethyl)-46,58-diisobutyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90-nonacosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89-nonacosaazatetranonacontane-1,94-dioic acid

ID: ALA2380932

Chembl Id: CHEMBL2380932

PubChem CID: 16197687

Max Phase: Preclinical

Molecular Formula: C186H283N51O64S

Molecular Weight: 4289.67

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI:  InChI=1S/C186H283N51O64S/c1-18-88(12)148(182(298)218-113(47-58-145(262)263)160(276)211-112(46-57-144(260)261)164(280)231-129(80-238)179(295)216-107(41-52-135(191)247)161(277)226-125(73-137(193)249)171(287)214-106(40-51-134(190)246)157(273)207-104(38-49-132(188)244)155(271)209-108(42-53-140(252)253)158(274)205-102(32-25-26-61-187)154(270)225-124(72-136(192)248)172(288)215-109(43-54-141(254)255)159(275)208-105(39-50-133(189)245)156(272)210-110(44-55-142(256)257)162(278)220-117(65-85(6)7)167(283)219-116(152(196)268)64-84(4)5)235-176(292)118(66-86(8)9)221-180(296)130(81-239)232-170(286)123(71-96-79-199-83-203-96)229-183(299)150(90(14)20-3)236-177(293)119(67-87(10)11)222-181(297)131(82-240)233-185(301)151(91(15)241)237-178(294)120(68-93-34-36-97(243)37-35-93)223-173(289)126(74-138(194)250)227-174(290)127(75-139(195)251)230-184(300)149(89(13)19-2)234-166(282)114(48-59-146(264)265)213-153(269)103(33-27-62-200-186(197)198)206-175(291)128(76-147(266)267)228-169(285)122(70-95-78-202-101-31-24-22-29-99(95)101)224-163(279)111(45-56-143(258)259)212-165(281)115(60-63-302-17)217-168(284)121(204-92(16)242)69-94-77-201-100-30-23-21-28-98(94)100/h21-24,28-31,34-37,77-79,83-91,102-131,148-151,201-202,238-241,243H,18-20,25-27,32-33,38-76,80-82,187H2,1-17H3,(H2,188,244)(H2,189,245)(H2,190,246)(H2,191,247)(H2,192,248)(H2,193,249)(H2,194,250)(H2,195,251)(H2,196,268)(H,199,203)(H,204,242)(H,205,274)(H,206,291)(H,207,273)(H,208,275)(H,209,271)(H,210,272)(H,211,276)(H,212,281)(H,213,269)(H,214,287)(H,215,288)(H,216,295)(H,217,284)(H,218,298)(H,219,283)(H,220,278)(H,221,296)(H,222,297)(H,223,289)(H,224,279)(H,225,270)(H,226,277)(H,227,290)(H,228,285)(H,229,299)(H,230,300)(H,231,280)(H,232,286)(H,233,301)(H,234,282)(H,235,292)(H,236,293)(H,237,294)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H4,197,198,200)/t88-,89-,90-,91+,102-,103-,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-,148-,149-,150-,151-/m0/s1

Standard InChI Key:  LYBUYLOGJNQDIK-PXUYJNPLSA-N

Alternative Forms

1. Parent:

   

   ALA2380932

   Ac-WMEWDREINNYTSLIHSLIEESQNQQEKNEQELL-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 4289.67

Molecular Weight (Monoisotopic): 4287.0179

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. Zhao L, Hu ZW, Tong P, Chen YX, Zhao YF, Li YM..  (2013)  Addition of artificial salt bridge by Ile646Lys mutation in gp41 coiled-coil domain regulates 6-helical bundle formation.,  23  (9): [PMID:23522564] [10.1016/j.bmcl.2013.02.071]

2. Wang C, Lu L, Na H, Li X, Wang Q, Jiang X, Xu X, Yu F, Zhang T, Li J, Zhang Z, Zheng B, Liang G, Cai L, Jiang S, Liu K..  (2014)  Conjugation of a nonspecific antiviral sapogenin with a specific HIV fusion inhibitor: a promising strategy for discovering new antiviral therapeutics.,  57  (17): [PMID:25156906] [10.1021/jm500763m]

3. Wang C, Wang X, Wang H, Pu J, Li Q, Li J, Liu Y, Lu L, Jiang S..  (2021)  A "Two-Birds-One-Stone" Approach toward the Design of Bifunctional Human Immunodeficiency Virus Type 1 Entry Inhibitors Targeting the CCR5 Coreceptor and gp41 N-Terminal Heptad Repeat Region.,  64  (15.0): [PMID:34261320] [10.1021/acs.jmedchem.1c00781]

Source

Source(1):

• Scientific Literature