(5S,8S,11S,14S,21S,28S)-11-((1H-indol-3-yl)methyl)-28-((5S,8S,11S,14S,21S)-11-((1H-indol-3-yl)methyl)-21-((5S,8S,11S,14S)-11-((1H-indol-3-yl)methyl)-5,8,14-tris(4-aminobutyl)-1-(9H-fluoren-9-yl)-3,6,9,12-tetraoxo-2-oxa-4,7,10,13-tetraazapentadecanamido)-5,8,14-tris(4-aminobutyl)-1-(9H-fluoren-9-yl)-3,6,9,12,15-pentaoxo-2-oxa-4,7,10,13,16-pentaazadocosanamido)-21-((5S,8S,11S,14S)-11-((1H-indol-3-yl)methyl)-5,8,14-tris(4-aminobutyl)-1-(9H-fluoren-9-yl)-3,6,9,12-tetraoxo-2-oxa-4,7,10,13-tetraazapentadecanamido)-5,8,14-tris(4-aminobutyl)-1-(9H-fluoren-9-yl)-3,6,9,12,15,22,29-heptaoxo-2-oxa-4,7,10,13,16,23,30-heptaazadotriacontan-32-oic acid

ID: ALA5202013

Chembl Id: CHEMBL5202013

PubChem CID: 168291921

Max Phase: Preclinical

Molecular Formula: C196H265N39O29

Molecular Weight: 3631.52

Names and Identifiers

Canonical SMILES:  NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)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)OCC1c2ccccc2-c2ccccc21)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)OCC1c2ccccc2-c2ccccc21)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C196H265N39O29/c197-94-40-25-79-154(219-189(253)169(109-122-113-212-150-75-21-17-55-126(122)150)228-181(245)160(83-29-44-98-201)222-185(249)165(87-33-48-102-205)232-193(257)261-118-146-138-67-9-1-59-130(138)131-60-2-10-68-139(131)146)174(238)209-106-52-37-91-156(217-178(242)158(81-27-42-96-199)226-191(255)171(111-124-115-214-152-77-23-19-57-128(124)152)230-183(247)162(85-31-46-100-203)224-187(251)167(89-35-50-104-207)234-195(259)263-120-148-142-71-13-5-63-134(142)135-64-6-14-72-143(135)148)176(240)211-107-53-38-92-157(177(241)216-117-173(236)237)218-179(243)164(221-180(244)159(82-28-43-97-200)227-192(256)172(112-125-116-215-153-78-24-20-58-129(125)153)231-184(248)163(86-32-47-101-204)225-188(252)168(90-36-51-105-208)235-196(260)264-121-149-144-73-15-7-65-136(144)137-66-8-16-74-145(137)149)93-39-54-108-210-175(239)155(80-26-41-95-198)220-190(254)170(110-123-114-213-151-76-22-18-56-127(123)151)229-182(246)161(84-30-45-99-202)223-186(250)166(88-34-49-103-206)233-194(258)262-119-147-140-69-11-3-61-132(140)133-62-4-12-70-141(133)147/h1-24,55-78,113-116,146-149,154-172,212-215H,25-54,79-112,117-121,197-208H2,(H,209,238)(H,210,239)(H,211,240)(H,216,241)(H,217,242)(H,218,243)(H,219,253)(H,220,254)(H,221,244)(H,222,249)(H,223,250)(H,224,251)(H,225,252)(H,226,255)(H,227,256)(H,228,245)(H,229,246)(H,230,247)(H,231,248)(H,232,257)(H,233,258)(H,234,259)(H,235,260)(H,236,237)/t154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-/m0/s1

Standard InChI Key:  PTJLMHFYGQTZGR-HQLDPRPMSA-N

Alternative Forms

1. Parent:

   

   ALA5202013

   ---

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: 3631.52

Molecular Weight (Monoisotopic): 3629.0460

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