N-((1H-imidazol-2-yl)methylene)-1-(7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methanamine

ID: ALA4164326

Chembl Id: CHEMBL4164326

PubChem CID: 145957573

Max Phase: Preclinical

Molecular Formula: C24H33N3

Molecular Weight: 363.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3ncc[nH]3)CCC[C@]21C

Standard InChI:  InChI=1S/C24H33N3/c1-17(2)18-6-8-20-19(14-18)7-9-21-23(3,10-5-11-24(20,21)4)16-25-15-22-26-12-13-27-22/h6,8,12-15,17,21H,5,7,9-11,16H2,1-4H3,(H,26,27)/b25-15+/t21-,23-,24+/m0/s1

Standard InChI Key:  ZTUZLGBFXJZCMO-QJCXZHHUSA-N

Alternative Forms

  1. Parent:

    ALA4164326

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Associated Targets(Human)

HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HUVEC (11049 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Salmon testes DNA (254 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: 363.55Molecular Weight (Monoisotopic): 363.2674AlogP: 5.66#Rotatable Bonds: 4
Polar Surface Area: 41.04Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.85CX Basic pKa: 5.68CX LogP: 6.26CX LogD: 6.26
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.70Np Likeness Score: 0.89

References

1. Zhao F, Wang W, Lu W, Xu L, Yang S, Cai XM, Zhou M, Lei M, Ma M, Xu HJ, Cao F..  (2018)  High anticancer potency on tumor cells of dehydroabietylamine Schiff-base derivatives and a copper(II) complex.,  146  [PMID:29407970] [10.1016/j.ejmech.2018.01.041]

Source