(4aR,6S,7R,7aS)-4-Carbamoyl-6-hydroxy-2-methyl-7-[2-((S)-3-methyl-pentanoylsulfamoyl)-acetylamino]-2,4a,5,6,7,7a-hexahydro-1H-[2]pyrindine-7-carboxylic acid methyl ester

ID: ALA311403

Chembl Id: CHEMBL311403

PubChem CID: 44312799

Max Phase: Preclinical

Molecular Formula: C20H32N4O8S

Molecular Weight: 488.56

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)CC(=O)NS(=O)(=O)CC(=O)N[C@]1(C(=O)OC)[C@@H]2CN(C)C=C(C(N)=O)[C@@H]2C[C@@H]1O

Standard InChI:  InChI=1S/C20H32N4O8S/c1-5-11(2)6-16(26)23-33(30,31)10-17(27)22-20(19(29)32-4)14-9-24(3)8-13(18(21)28)12(14)7-15(20)25/h8,11-12,14-15,25H,5-7,9-10H2,1-4H3,(H2,21,28)(H,22,27)(H,23,26)/t11-,12-,14+,15-,20+/m0/s1

Standard InChI Key:  CZYJMSQOUCYNFT-KZOCLIRJSA-N

Associated Targets(Human)

LARS1 Tchem Leucyl-tRNA synthetase (173 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VARS1 Tchem Valyl-tRNA synthetase 2 (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ileS Isoleucyl-tRNA synthetase (49 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Isoleucyl-tRNA synthetase (30 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

Calculated Properties

Molecular Weight: 488.56Molecular Weight (Monoisotopic): 488.1941AlogP: -1.79#Rotatable Bonds: 9
Polar Surface Area: 185.20Molecular Species: ACIDHBA: 9HBD: 4
#RO5 Violations: HBA (Lipinski): 12HBD (Lipinski): 5#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.97CX Basic pKa: 0.12CX LogP: -2.05CX LogD: -3.00
Aromatic Rings: Heavy Atoms: 33QED Weighted: 0.27Np Likeness Score: 0.28

References

1. Banwell MG, Crasto CF, Easton CJ, Forrest AK, Karoli T, March DR, Mensah L, Nairn MR, O'Hanlon PJ, Oldham MD, Yue W..  (2000)  Analogues of SB-203207 as inhibitors of tRNA synthetases.,  10  (20): [PMID:11055334] [10.1016/s0960-894x(00)00456-x]

Source