ID: ALA3675592

Max Phase: Preclinical

Molecular Formula: C24H29N3O7S

Molecular Weight: 503.58

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1ccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)s1

Standard InChI:  InChI=1S/C24H29N3O7S/c1-14-2-10-19(35-14)16-6-3-15(4-7-16)5-11-20(28)26-18(9-13-22(31)32)24(34)27-17(23(25)33)8-12-21(29)30/h2-4,6-7,10,17-18H,5,8-9,11-13H2,1H3,(H2,25,33)(H,26,28)(H,27,34)(H,29,30)(H,31,32)/t17-,18-/m0/s1

Standard InChI Key:  KEHDBOGRIVHUBV-ROUUACIJSA-N

Associated Targets(Human)

Matrix metalloproteinase 8 1942 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Matrix metalloproteinase 3 3433 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Matrix metalloproteinase 9 6779 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Matrix metalloproteinase 14 1592 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Matrix metalloproteinase 13 4133 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Matrix metalloproteinase-2 6627 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Matrix metalloproteinase 12 1130 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Matrix metalloproteinase 10 359 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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

Properties

Molecular Weight: 503.58Molecular Weight (Monoisotopic): 503.1726AlogP: 1.84#Rotatable Bonds: 14
Polar Surface Area: 175.89Molecular Species: ACIDHBA: 6HBD: 5
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 6#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.82CX Basic pKa: CX LogP: 1.54CX LogD: -4.62
Aromatic Rings: 2Heavy Atoms: 35QED Weighted: 0.26Np Likeness Score: -0.39

References

1.  (2014)  Pseudodipeptides as MMP inhibitors, 

Source

Source(1):