ID: ALA266318

Max Phase: Preclinical

Molecular Formula: C16H18ClNO4

Molecular Weight: 288.32

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1c2occc2c(C[N+](C)(C)C)c2ccc(=O)oc12.[Cl-]

Standard InChI:  InChI=1S/C16H18NO4.ClH/c1-17(2,3)9-12-10-5-6-13(18)21-15(10)16(19-4)14-11(12)7-8-20-14;/h5-8H,9H2,1-4H3;1H/q+1;/p-1

Standard InChI Key:  YPTFGKOPDLNCLQ-UHFFFAOYSA-M

Associated Targets(Human)

NHIK3025 (31 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Tetrahymena thermophila (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 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: 288.32Molecular Weight (Monoisotopic): 288.1230AlogP: 2.75#Rotatable Bonds: 3
Polar Surface Area: 52.58Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: -2.44CX LogD: -2.44
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.55Np Likeness Score: 1.18

References

1. Hansen JB, Bjerring P, Buchardt O, Ebbesen P, Kanstrup A, Karup G, Knudsen PH, Nielsen PE, Nordén B, Ygge B..  (1985)  Psoralenamines. 3. Synthesis, pharmacological behavior, and DNA binding of 5-(aminomethyl)-8-methoxy-, 5-[[(3-aminopropyl)oxy]methyl]-, and 8-[(3-aminopropyl)oxy]psoralen derivatives.,  28  (8): [PMID:4020822] [10.1021/jm00146a006]

Source