N-(4,18-Dimethoxy-2-oxa-tricyclo[13.3.1.1(3,7)]icosa-1(19),3,5,7(20),15,17-hexaen-10-yl)-3-phenyl-propionamide

ID: ALA4581623

PubChem CID: 155561289

Max Phase: Preclinical

Molecular Formula: C30H35NO4

Molecular Weight: 473.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc1Oc1cc(ccc1OC)CCC(NC(=O)CCc1ccccc1)CCCC2

Standard InChI:  InChI=1S/C30H35NO4/c1-33-26-17-13-23-10-6-7-11-25(31-30(32)19-15-22-8-4-3-5-9-22)16-12-24-14-18-27(34-2)29(21-24)35-28(26)20-23/h3-5,8-9,13-14,17-18,20-21,25H,6-7,10-12,15-16,19H2,1-2H3,(H,31,32)

Standard InChI Key:  SXFOFMHHEFWYOC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.2413  -21.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627  -19.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1385  -15.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3579  -16.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3396  -17.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738  -17.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0036  -18.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4222  -17.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184  -17.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2034  -17.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  2  0
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  5  4  1  0
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  1 19  1  0
  8 19  1  0
  9  1  1  0
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 20 14  2  0
  1 13  2  0
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  8  5  1  0
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  5 25  1  0
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 26 27  1  0
 26 28  2  0
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 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4581623

   ---

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: 473.61

Molecular Weight (Monoisotopic): 473.2566

AlogP: 6.27

#Rotatable Bonds: 6

Polar Surface Area: 56.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.55

CX LogD: 6.55

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: 0.26

References

1. Lin H, Bruhn DF, Maddox MM, Singh AP, Lee RE, Sun D..  (2016)  Synthesis and antibacterial evaluation of macrocyclic diarylheptanoid derivatives.,  26  (16): [PMID:27406794] [10.1016/j.bmcl.2016.06.075]

Source

Source(1):

• Scientific Literature