DDD00093605

ID: ALA5308308

Chembl Id: CHEMBL5308308

Max Phase: Preclinical

Molecular Formula: C11H12N2O3S3

Molecular Weight: 316.43

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CNS(=O)(=O)c1cccs1)NCc1cccs1

Standard InChI:  InChI=1S/C11H12N2O3S3/c14-10(12-7-9-3-1-5-17-9)8-13-19(15,16)11-4-2-6-18-11/h1-6,13H,7-8H2,(H,12,14)

Standard InChI Key:  XCRNQWSSLKZJTF-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5308308

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Associated Targets(non-human)

Aminopeptidase (3328 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 316.43Molecular Weight (Monoisotopic): 316.0010AlogP: 1.40#Rotatable Bonds: 6
Polar Surface Area: 75.27Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 8.77CX Basic pKa: CX LogP: 1.28CX LogD: 1.27
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.85Np Likeness Score: -2.87

References

1. Izquierdo, M; Lin, D; De Rycker, M.  (2023)  RapidFire TcLAP Compounds Screening,  [10.6019/CHEMBL5305021]