ID: ALA58079

Max Phase: Preclinical

Molecular Formula: C17H21N5

Molecular Weight: 295.39

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC1=CC(C)(C)Nc2ccc(Cc3cnc(N)nc3N)cc21

Standard InChI:  InChI=1S/C17H21N5/c1-10-8-17(2,3)22-14-5-4-11(7-13(10)14)6-12-9-20-16(19)21-15(12)18/h4-5,7-9,22H,6H2,1-3H3,(H4,18,19,20,21)

Standard InChI Key:  FINUXCYWQMOVRZ-UHFFFAOYSA-N

Associated Targets(non-human)

Dihydrofolate reductase type 1 145 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dihydrofolate reductase 2343 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: 295.39Molecular Weight (Monoisotopic): 295.1797AlogP: 2.84#Rotatable Bonds: 2
Polar Surface Area: 89.85Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 5#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 7.16CX LogP: 2.59CX LogD: 2.40
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.79Np Likeness Score: 0.00

References

1. Johnson JV, Rauchman BS, Baccanari DP, Roth B..  (1989)  2,4-Diamino-5-benzylpyrimidines and analogues as antibacterial agents. 12. 1,2-Dihydroquinolylmethyl analogues with high activity and specificity for bacterial dihydrofolate reductase.,  32  (8): [PMID:2666668] [10.1021/jm00128a042]

Source