ID: ALA4860538

Max Phase: Preclinical

Molecular Formula: C22H23ClN4O3

Molecular Weight: 426.90

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1cn(C2CCN(Cc3cccc(Oc4cccc(Cl)c4)n3)CC2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C22H23ClN4O3/c1-15-13-27(22(29)25-21(15)28)18-8-10-26(11-9-18)14-17-5-3-7-20(24-17)30-19-6-2-4-16(23)12-19/h2-7,12-13,18H,8-11,14H2,1H3,(H,25,28,29)

Standard InChI Key:  MLSFWDCSGRONNR-UHFFFAOYSA-N

Associated Targets(Human)

MRC5 9203 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Thymidylate kinase 169 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Thymidylate kinase 360 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycobacterium tuberculosis 203094 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

Properties

Molecular Weight: 426.90Molecular Weight (Monoisotopic): 426.1459AlogP: 3.52#Rotatable Bonds: 5
Polar Surface Area: 80.22Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.31CX Basic pKa: 7.31CX LogP: 3.08CX LogD: 2.82
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.67Np Likeness Score: -1.44

References

1. Song L, Merceron R, Hulpia F, Lucía A, Gracia B, Jian Y, Risseeuw MDP, Verstraelen T, Cos P, Aínsa JA, Boshoff HI, Munier-Lehmann H, Savvides SN, Van Calenbergh S..  (2021)  Structure-aided optimization of non-nucleoside M. tuberculosis thymidylate kinase inhibitors.,  225  [PMID:34450493] [10.1016/j.ejmech.2021.113784]

Source