(4S,7S,10S,13S,20S,27S)-10-((1H-indol-3-yl)methyl)-20-((2S,5S,8S,11S)-5-((1H-indol-3-yl)methyl)-2,8,11-tris(4-aminobutyl)-14-(naphthalen-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-27-((4S,7S,10S,13S,20S)-10-((1H-indol-3-yl)methyl)-20-((2S,5S,8S,11S)-5-((1H-indol-3-yl)methyl)-2,8,11-tris(4-aminobutyl)-14-(naphthalen-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-4,7,13-tris(4-aminobutyl)-1-(naphthalen-2-yl)-2,5,8,11,14-pentaoxo-3,6,9,12,15-pentaazahenicosanamido)-4,7,13-tris(4-aminobutyl)-1-(naphthalen-2-yl)-2,5,8,11,14,21,28-heptaoxo-3,6,9,12,15,22,29-heptaazahentriacontan-31-oic acid

ID: ALA5183382

Chembl Id: CHEMBL5183382

PubChem CID: 168280167

Max Phase: Preclinical

Molecular Formula: C184H257N39O25

Molecular Weight: 3415.33

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc2ccccc2c1)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc2ccccc2c1)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C184H257N39O25/c185-86-32-17-63-142(211-181(245)157(109-130-113-200-138-59-13-9-55-134(130)138)220-177(241)152(71-25-40-94-193)213-170(234)146(65-19-34-88-187)205-161(224)105-118-78-82-122-47-1-5-51-126(122)101-118)166(230)197-98-44-29-75-144(209-174(238)150(69-23-38-92-191)218-183(247)159(111-132-115-202-140-61-15-11-57-136(132)140)222-179(243)154(73-27-42-96-195)215-172(236)148(67-21-36-90-189)207-163(226)107-120-80-84-124-49-3-7-53-128(124)103-120)168(232)199-99-45-30-76-145(169(233)204-117-165(228)229)210-175(239)156(217-176(240)151(70-24-39-93-192)219-184(248)160(112-133-116-203-141-62-16-12-58-137(133)141)223-180(244)155(74-28-43-97-196)216-173(237)149(68-22-37-91-190)208-164(227)108-121-81-85-125-50-4-8-54-129(125)104-121)77-31-46-100-198-167(231)143(64-18-33-87-186)212-182(246)158(110-131-114-201-139-60-14-10-56-135(131)139)221-178(242)153(72-26-41-95-194)214-171(235)147(66-20-35-89-188)206-162(225)106-119-79-83-123-48-2-6-52-127(123)102-119/h1-16,47-62,78-85,101-104,113-116,142-160,200-203H,17-46,63-77,86-100,105-112,117,185-196H2,(H,197,230)(H,198,231)(H,199,232)(H,204,233)(H,205,224)(H,206,225)(H,207,226)(H,208,227)(H,209,238)(H,210,239)(H,211,245)(H,212,246)(H,213,234)(H,214,235)(H,215,236)(H,216,237)(H,217,240)(H,218,247)(H,219,248)(H,220,241)(H,221,242)(H,222,243)(H,223,244)(H,228,229)/t142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-/m0/s1

Standard InChI Key:  HBBZZLVULBBBER-REVREAKRSA-N

Alternative Forms

1. Parent:

   

   ALA5183382

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3415.33

Molecular Weight (Monoisotopic): 3413.0038

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. Xie X, He J..  (2022)  Multivalent peptide dendrimers inhibit the fusion of viral-cellular membranes and the cellular NF-κB signaling pathway.,  230  [PMID:35085860] [10.1016/j.ejmech.2022.114140]

Source

Source(1):

• Scientific Literature