2,4-di-tert-butyl-6-(((7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methylimino)methyl)phenol

ID: ALA4161996

Chembl Id: CHEMBL4161996

PubChem CID: 145956494

Max Phase: Preclinical

Molecular Formula: C35H51NO

Molecular Weight: 501.80

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CCC[C@]21C

Standard InChI:  InChI=1S/C35H51NO/c1-23(2)24-12-14-28-25(18-24)13-15-30-34(9,16-11-17-35(28,30)10)22-36-21-26-19-27(32(3,4)5)20-29(31(26)37)33(6,7)8/h12,14,18-21,23,30,37H,11,13,15-17,22H2,1-10H3/b36-21+/t30-,34-,35+/m0/s1

Standard InChI Key:  CFNHPIQSUXHYAG-ZWTZKACTSA-N

Alternative Forms

  1. Parent:

    ALA4161996

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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: 501.80Molecular Weight (Monoisotopic): 501.3971AlogP: 9.24#Rotatable Bonds: 4
Polar Surface Area: 32.59Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 2HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.76CX Basic pKa: 6.84CX LogP: 10.50CX LogD: 10.39
Aromatic Rings: 2Heavy Atoms: 37QED Weighted: 0.42Np Likeness Score: 0.71

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