(Z)-5-(4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-1-(4-hydroxyphenyl)but-1-en-2-yl)phenyl)-N-hydroxypentanamide

ID: ALA4237922

Chembl Id: CHEMBL4237922

PubChem CID: 145985198

Max Phase: Preclinical

Molecular Formula: C31H38N2O4

Molecular Weight: 502.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(CCCCC(=O)NO)cc1

Standard InChI:  InChI=1S/C31H38N2O4/c1-4-29(24-11-9-23(10-12-24)7-5-6-8-30(35)32-36)31(25-13-17-27(34)18-14-25)26-15-19-28(20-16-26)37-22-21-33(2)3/h9-20,34,36H,4-8,21-22H2,1-3H3,(H,32,35)/b31-29-

Standard InChI Key:  YXJPLEKIYDOIFE-YCNYHXFESA-N

Alternative Forms

1. Parent:

   

   ALA4237922

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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: 502.66

Molecular Weight (Monoisotopic): 502.2832

AlogP: 5.92

#Rotatable Bonds: 13

Polar Surface Area: 82.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.99

CX Basic pKa: 8.47

CX LogP: 5.52

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.12

Np Likeness Score: -0.11

References

1. Palermo AF, Diennet M, El Ezzy M, Williams BM, Cotnoir-White D, Mader S, Gleason JL..  (2018)  Incorporation of histone deacetylase inhibitory activity into the core of tamoxifen - A new hybrid design paradigm.,  26  (15): [PMID:30078609] [10.1016/j.bmc.2018.07.026]

Source

Source(1):

• Scientific Literature