ID: ALA1402

Max Phase: Preclinical

Molecular Formula: C26H28ClNO2

Molecular Weight: 421.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C26H28ClNO2/c1-28(2)18-19-30-24-14-10-22(11-15-24)26(21-8-12-23(29)13-9-21)25(16-17-27)20-6-4-3-5-7-20/h3-15,29H,16-19H2,1-2H3/b26-25-

Standard InChI Key:  OIUCUUXSMIJSEB-QPLCGJKRSA-N

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

Properties

Molecular Weight: 421.97

Molecular Weight (Monoisotopic): 421.1809

AlogP: 5.92

#Rotatable Bonds: 9

Polar Surface Area: 32.70

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.45

CX Basic pKa: 8.66

CX LogP: 5.61

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -0.25

References

1. Chao EY, Collins JL, Gaillard S, Miller AB, Wang L, Orband-Miller LA, Nolte RT, McDonnell DP, Willson TM, Zuercher WJ..  (2006)  Structure-guided synthesis of tamoxifen analogs with improved selectivity for the orphan ERRgamma.,  16  (4): [PMID:16307879] [10.1016/j.bmcl.2005.11.030]

2. Edavana VK, Dhakal IB, Yu X, Williams S, Kadlubar S..  (2012)  Sulfation of 4-hydroxy toremifene: individual variability, isoform specificity, and contribution to toremifene pharmacogenomics.,  40  (6): [PMID:22434874] [10.1124/dmd.111.044040]

Source

Source(1):

• Scientific Literature