2-((1E,3Z,5Z)-3-(4-(2-((2-Carboxy-4-phenylbutyl)-(hydroxy)phosphoryl)-5-(4-hydroxybenzyl)-4,7,16,29-tetraoxo-9,12,19,22,25-pentaoxa-3,6,15,28-tetraazahentriacontan-31-yl)-phenyl)-5-(1,1-dimethyl-6,8-disulfo-3-(4-sulfobutyl)-1,3-dihydro-2H-benzo[e]indol-2-ylidene)penta-1,3-dien-1-yl)-1,1-dimethyl-6,8-disulfo-3-(4-sulfobutyl)-1H-benzo[e]indol-3-ium

ID: ALA4445882

Chembl Id: CHEMBL4445882

PubChem CID: 155518335

Max Phase: Preclinical

Molecular Formula: C87H109N6O32PS6

Molecular Weight: 1974.22

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCNC(=O)CCOCCOCCOCCNC(=O)CCc1ccc(C(=C\C=C2\N(CCCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc4c3C2(C)C)/C=C/C2=[N+](CCCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)cc1)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C87H109N6O32PS6/c1-58(126(101,102)57-64(85(99)100)23-17-59-13-7-6-8-14-59)90-84(98)72(51-61-18-26-65(94)27-19-61)91-81(97)56-125-48-47-123-42-37-89-80(96)35-40-121-43-45-124-46-44-122-41-36-88-79(95)34-20-60-15-21-62(22-16-60)63(24-32-77-86(2,3)82-70-52-66(129(109,110)111)54-75(131(115,116)117)68(70)28-30-73(82)92(77)38-9-11-49-127(103,104)105)25-33-78-87(4,5)83-71-53-67(130(112,113)114)55-76(132(118,119)120)69(71)29-31-74(83)93(78)39-10-12-50-128(106,107)108/h6-8,13-16,18-19,21-22,24-33,52-55,58,64,72H,9-12,17,20,23,34-51,56-57H2,1-5H3,(H12-,88,89,90,91,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120)/t58-,64-,72+/m1/s1

Standard InChI Key:  RUVHVYMIMBVNKN-YQGUEOHTSA-N

Alternative Forms

  1. Parent:

    ALA4445882

    ---

Associated Targets(Human)

CPA1 Tchem Carboxypeptidase A1 (146 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CPA2 Tchem Carboxypeptidase A2 (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CPA4 Tchem Carboxypeptidase A4 (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CPA3 Tchem Mast cell carboxypeptidase A (9 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK-293T (167025 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CPD Tbio Carboxypeptidase D (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CPB1 Tchem Carboxypeptidase B (100 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ELANE Tclin Leukocyte elastase (8173 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
F2 Tclin Thrombin (11687 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MMP13 Tchem Matrix metalloproteinase 13 (4133 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MMP12 Tchem Matrix metalloproteinase 12 (1130 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MMP10 Tchem Matrix metalloproteinase 10 (359 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AGBL4 Tbio Cytosolic carboxypeptidase 6 (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AGTPBP1 Tbio Cytosolic carboxypeptidase 1 (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CPN1 Tchem Carboxypeptidase N, catalytic subunit (37 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CPB2 Tchem Carboxypeptidase B2 isoform A (351 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Papain (844 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cpa3 Mast cell carboxypeptidase A (1 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: 1974.22Molecular Weight (Monoisotopic): 1972.5148AlogP: #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. Covaleda G, Gallego P, Vendrell J, Georgiadis D, Lorenzo J, Dive V, Aviles FX, Reverter D, Devel L..  (2019)  Synthesis and Structural/Functional Characterization of Selective M14 Metallocarboxypeptidase Inhibitors Based on Phosphinic Pseudopeptide Scaffold: Implications on the Design of Specific Optical Probes.,  62  (4): [PMID:30688452] [10.1021/acs.jmedchem.8b01465]

Source