N-(3-Fluoro-4-(methylselanyl)phenyl)-N,2-dimethylquinazolin-4-amine

ID: ALA4076686

Chembl Id: CHEMBL4076686

PubChem CID: 137651873

Max Phase: Preclinical

Molecular Formula: C17H16FN3Se

Molecular Weight: 360.29

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[Se]c1ccc(N(C)c2nc(C)nc3ccccc23)cc1F

Standard InChI:  InChI=1S/C17H16FN3Se/c1-11-19-15-7-5-4-6-13(15)17(20-11)21(2)12-8-9-16(22-3)14(18)10-12/h4-10H,1-3H3

Standard InChI Key:  HHJDPWGPKHSQEM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4076686

    ---
  2. Alternative Forms:

    ALA4076686

    ---

Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LoVo (4724 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RKO (1376 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MGC-803 (6426 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549/CDDP (63 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L02 (4864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BJ (6930 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: 360.29Molecular Weight (Monoisotopic): 361.0493AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. An B, Wang B, Hu J, Xu S, Huang L, Li X, Chan ASC..  (2018)  Synthesis and Biological Evaluation of Selenium-Containing 4-Anilinoquinazoline Derivatives as Novel Antimitotic Agents.,  61  (6): [PMID:29509413] [10.1021/acs.jmedchem.8b00128]

Source