1-(Cyclohexylamino)-3-(4-(1,2-diphenylprop-1-en-1-yl)phenoxy)propan-2-ol

ID: ALA4780395

Chembl Id: CHEMBL4780395

PubChem CID: 162638989

Max Phase: Preclinical

Molecular Formula: C30H35NO2

Molecular Weight: 441.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=C(/c1ccccc1)c1ccc(OCC(O)CNC2CCCCC2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C30H35NO2/c1-23(24-11-5-2-6-12-24)30(25-13-7-3-8-14-25)26-17-19-29(20-18-26)33-22-28(32)21-31-27-15-9-4-10-16-27/h2-3,5-8,11-14,17-20,27-28,31-32H,4,9-10,15-16,21-22H2,1H3/b30-23+

Standard InChI Key:  CGDLHRTVGJPHNE-JJKYIXSRSA-N

Alternative Forms

1. Parent:

   

   ALA4780395

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.62

Molecular Weight (Monoisotopic): 441.2668

AlogP: 6.33

#Rotatable Bonds: 9

Polar Surface Area: 41.49

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.95

CX LogP: 6.69

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.23

References

1. Rani S,Paul K.  (2020)  Triphenylethylene analogues: Design, synthesis and evaluation of antitumor activity and topoisomerase inhibitors.,  208  [PMID:32898794] [10.1016/j.ejmech.2020.112775]

Source

Source(1):

• Scientific Literature