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Compounds
ALA1253321

(4S,7S,10S,13S,16S,19S,22S,25S,28S)-4-acetamido-1-(3-carboxy-7-(dimethylamino)naphthalen-2-yl)-7-(3-guanidinopropyl)-10-(hydroxymethyl)-16,19,22,25,30-pentamethyl-13-(2-(methylthio)ethyl)-1,5,8,11,14,17,20,23,26-nonaoxo-2,6,9,12,15,18,21,24,27-nonaazahentriacontane-28-carboxylic acid

ID: ALA1253321

Chembl Id: CHEMBL1253321

PubChem CID: 52942818

Max Phase: Preclinical

Molecular Formula: C51H78N14O15S

Molecular Weight: 1159.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CNC(=O)c1cc2cc(N(C)C)ccc2cc1C(=O)O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI: InChI=1S/C51H78N14O15S/c1-24(2)18-37(50(79)80)63-43(71)28(6)58-41(69)26(4)56-40(68)25(3)57-42(70)27(5)59-45(73)36(15-17-81-10)62-48(76)39(23-66)64-46(74)35(12-11-16-54-51(52)53)61-47(75)38(60-29(7)67)22-55-44(72)33-21-31-19-32(65(8)9)14-13-30(31)20-34(33)49(77)78/h13-14,19-21,24-28,35-39,66H,11-12,15-18,22-23H2,1-10H3,(H,55,72)(H,56,68)(H,57,70)(H,58,69)(H,59,73)(H,60,67)(H,61,75)(H,62,76)(H,63,71)(H,64,74)(H,77,78)(H,79,80)(H4,52,53,54)/t25-,26-,27-,28-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key: VQDVIMZHWHHIRU-SYCXMYCVSA-N

Alternative Forms

Parent:

ALA1253321
3-[[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]am

Associated Targets(Human)

HLA-DRB1 Tchem HLA class II histocompatibility antigen, DRB1-15 beta chain (121 Activities)

Discover Target: HLA-DRB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1159.33	Molecular Weight (Monoisotopic): 1158.5492	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. Venkatraman P, Nguyen TT, Sainlos M, Bilsel O, Chitta S, Imperiali B, Stern LJ.. (2007) Fluorogenic probes for monitoring peptide binding to class II MHC proteins in living cells., 3 (4): [PMID:17351628] [10.1038/nchembio868]

Source

Source(1):

Scientific Literature