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(6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S,42S)-42-((2S,5S,8S,11S)-8-((1H-indol-3-yl)methyl)-5,11-bis(4-aminobutyl)-2-isobutyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazatriacontanamido)-1-amino-6-((S)-2-((S)-6-amino-1-((S)-2-((5S,8S,14S,17S,20S,23S)-26-amino-20-(3-amino-3-oxopropyl)-14,17-dibenzyl-5-carbamoyl-8-isobutyl-7,10,13,16,19,22,26-heptaoxo-2-thia-6,9,12,15,18,21-hexaazahexacosan-23-ylcarbamoyl)pyrrolidin-1-yl)-1-oxohexan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-36,39-bis(4-aminobutyl)-18,33-di-sec-butyl-1-imino-9,21-diisobutyl-12,24-diisopropyl-15-(mercaptomethyl)-27-methyl-8,11,14,17,20,23,26,29,32,35,38,41-dodecaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40-tridecaazapentatetracontan-45-oic acid

main product photo

ID: ALA4794099

PubChem CID: 162673403

Max Phase: Preclinical

Molecular Formula: C169H283N39O32S2

Molecular Weight: 3437.50

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC

Standard InChI:  InChI=1S/C169H283N39O32S2/c1-20-23-24-25-26-27-28-29-30-31-32-33-34-35-42-72-136(211)185-115(64-45-50-80-170)147(219)199-130(95-111-96-181-113-63-44-43-62-112(111)113)158(230)190-117(66-47-52-82-172)149(221)196-125(90-101(6)7)155(227)192-121(75-78-139(214)215)151(223)188-116(65-46-51-81-171)148(220)189-118(67-48-53-83-173)153(225)205-142(106(16)21-2)163(235)183-97-137(212)184-108(18)145(217)203-140(104(12)13)164(236)201-127(92-103(10)11)159(231)206-143(107(17)22-3)166(238)202-131(99-241)160(232)204-141(105(14)15)165(237)200-126(91-102(8)9)156(228)194-123(69-55-85-180-169(178)179)168(240)208-87-57-71-133(208)162(234)195-122(68-49-54-84-174)167(239)207-86-56-70-132(207)161(233)193-120(74-77-135(176)210)150(222)191-119(73-76-134(175)209)152(224)198-129(94-110-60-40-37-41-61-110)157(229)197-128(93-109-58-38-36-39-59-109)146(218)182-98-138(213)186-124(89-100(4)5)154(226)187-114(144(177)216)79-88-242-19/h36-41,43-44,58-63,96,100-108,114-133,140-143,181,241H,20-35,42,45-57,64-95,97-99,170-174H2,1-19H3,(H2,175,209)(H2,176,210)(H2,177,216)(H,182,218)(H,183,235)(H,184,212)(H,185,211)(H,186,213)(H,187,226)(H,188,223)(H,189,220)(H,190,230)(H,191,222)(H,192,227)(H,193,233)(H,194,228)(H,195,234)(H,196,221)(H,197,229)(H,198,224)(H,199,219)(H,200,237)(H,201,236)(H,202,238)(H,203,217)(H,204,232)(H,205,225)(H,206,231)(H,214,215)(H4,178,179,180)/t106-,107-,108-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,140-,141-,142-,143-/m0/s1

Standard InChI Key:  WRUBXFSSCDVVKX-HAMNQKLPSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4794099

    ---

Associated Targets(Human)

TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 3437.50Molecular Weight (Monoisotopic): 3435.1158AlogP: ┄#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. Song J,Huang S,Ma P,Zhang B,Jia B,Zhang W.  (2020)  Improving NK1R-targeted gene delivery of stearyl-antimicrobial peptide CAMEL by conjugating it with substance P.,  30  (16): [PMID:32631551] [10.1016/j.bmcl.2020.127353]

Source

Source(1):

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