(E)-N-(4-(2-(3-(2-morpholinoethoxy)benzylidene)hydrazinecarbonyl)phenyl)benzamide

ID: ALA3394916

PubChem CID: 118726355

Max Phase: Preclinical

Molecular Formula: C27H28N4O4

Molecular Weight: 472.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1cccc(OCCN2CCOCC2)c1)c1ccc(NC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H28N4O4/c32-26(22-6-2-1-3-7-22)29-24-11-9-23(10-12-24)27(33)30-28-20-21-5-4-8-25(19-21)35-18-15-31-13-16-34-17-14-31/h1-12,19-20H,13-18H2,(H,29,32)(H,30,33)/b28-20+

Standard InChI Key:  JEXCCMQJAICVGR-VFCFBJKWSA-N

Molfile:  

     RDKit          2D

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  -11.6839  -12.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 22 23  1  0
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 24 25  1  0
 25 26  2  0
 26 21  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3394916

   ---

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: 472.55

Molecular Weight (Monoisotopic): 472.2111

AlogP: 3.41

#Rotatable Bonds: 9

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.51

CX Basic pKa: 6.60

CX LogP: 3.70

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.78

References

1. Miknis GF, Stevens SJ, Smith LE, Ostrov DA, Churchill ME..  (2015)  Development of novel Asf1-H3/H4 inhibitors.,  25  (4): [PMID:25582598] [10.1016/j.bmcl.2014.11.067]

2. Miknis, Greg F; Stevens, Sarah J; Smith, Luke E; Ostrov, David A and Churchill, Mair E A.  2015-02-15  Development of novel Asf1-H3/H4 inhibitors.  [PMID:25582598]

Source

Source(1):

• Scientific Literature