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

ID: ALA4474450

PubChem CID: 148304223

Max Phase: Preclinical

Molecular Formula: C27H35NO8

Molecular Weight: 501.58

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H35NO8/c1-18(26(30)20-16-23(33-3)27(35-5)24(17-20)34-4)14-19-11-12-21(32-2)22(15-19)36-13-9-7-6-8-10-25(29)28-31/h11-12,14-17,31H,6-10,13H2,1-5H3,(H,28,29)/b18-14+

Standard InChI Key:  KZTUUPMJFDJJBY-NBVRZTHBSA-N

Molfile:  

 
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   15.6676  -20.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9689  -21.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3783  -20.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471  -20.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3071  -21.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0061  -20.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474450

   ---

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: 501.58

Molecular Weight (Monoisotopic): 501.2363

AlogP: 4.84

#Rotatable Bonds: 15

Polar Surface Area: 112.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: 4.01

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: 0.10

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