(E)-N-hydroxy-7-(2-methoxy-5-(3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-en-1-yl)phenoxy)heptanamide

ID: ALA4568168

PubChem CID: 148970856

Max Phase: Preclinical

Molecular Formula: C26H33NO8

Molecular Weight: 487.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCC(=O)NO

Standard InChI:  InChI=1S/C26H33NO8/c1-31-21-13-11-18(15-22(21)35-14-8-6-5-7-9-25(29)27-30)10-12-20(28)19-16-23(32-2)26(34-4)24(17-19)33-3/h10-13,15-17,30H,5-9,14H2,1-4H3,(H,27,29)/b12-10+

Standard InChI Key:  PTVNFJFTCMFJGK-ZRDIBKRKSA-N

Molfile:  

 
     RDKit          2D

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   14.9784   -8.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2796   -9.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6891   -8.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -8.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6645  -11.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9107  -10.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6179   -9.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3277  -10.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0333   -9.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169   -8.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4568168

   ---

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: 487.55

Molecular Weight (Monoisotopic): 487.2206

AlogP: 4.45

#Rotatable Bonds: 15

Polar Surface Area: 112.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.12

Np Likeness Score: 0.09

References

1. Wang B, Chen X, Gao J, Su L, Zhang L, Xu H, Luan Y..  (2019)  Anti-tumor activity evaluation of novel tubulin and HDAC dual-targeting inhibitors.,  29  (18): [PMID:31400938] [10.1016/j.bmcl.2019.07.045]

Source

Source(1):

• Scientific Literature