1-(2-(diethylamino)ethylamino)-3-(4-(1,2-diphenylprop-1-enyl)phenoxy)propan-2-ol

ID: ALA4789947

Chembl Id: CHEMBL4789947

PubChem CID: 162638987

Max Phase: Preclinical

Molecular Formula: C30H38N2O2

Molecular Weight: 458.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNCC(O)COc1ccc(/C(=C(\C)c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C30H38N2O2/c1-4-32(5-2)21-20-31-22-28(33)23-34-29-18-16-27(17-19-29)30(26-14-10-7-11-15-26)24(3)25-12-8-6-9-13-25/h6-19,28,31,33H,4-5,20-23H2,1-3H3/b30-24+

Standard InChI Key:  NDQOBOLMTKPDHT-BGABXYSRSA-N

Alternative Forms

1. Parent:

   

   ALA4789947

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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: 458.65

Molecular Weight (Monoisotopic): 458.2933

AlogP: 5.34

#Rotatable Bonds: 13

Polar Surface Area: 44.73

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.34

CX LogP: 5.63

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -0.56

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