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

ID: ALA4166751

Chembl Id: CHEMBL4166751

PubChem CID: 145953157

Max Phase: Preclinical

Molecular Formula: C31H43NO

Molecular Weight: 445.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3cccc(C(C)(C)C)c3O)CCC[C@]21C

Standard InChI:  InChI=1S/C31H43NO/c1-21(2)22-12-14-25-23(18-22)13-15-27-30(6,16-9-17-31(25,27)7)20-32-19-24-10-8-11-26(28(24)33)29(3,4)5/h8,10-12,14,18-19,21,27,33H,9,13,15-17,20H2,1-7H3/b32-19+/t27-,30-,31+/m0/s1

Standard InChI Key:  SWFQYEQCZUJKNH-PVANTBALSA-N

Alternative Forms

1. Parent:

   

   ALA4166751

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 445.69

Molecular Weight (Monoisotopic): 445.3345

AlogP: 7.94

#Rotatable Bonds: 4

Polar Surface Area: 32.59

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.52

CX Basic pKa: 6.76

CX LogP: 8.96

CX LogD: 8.86

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: 0.83

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

Source(1):

• Scientific Literature