N-(4-Oxo-4-(phenethylamino)butyl)benzamide

ID: ALA4557998

PubChem CID: 51180076

Max Phase: Preclinical

Molecular Formula: C19H22N2O2

Molecular Weight: 310.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCNC(=O)c1ccccc1)NCCc1ccccc1

Standard InChI:  InChI=1S/C19H22N2O2/c22-18(20-15-13-16-8-3-1-4-9-16)12-7-14-21-19(23)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,20,22)(H,21,23)

Standard InChI Key:  JHJSQNKHYQTEKN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   15.8774   -8.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5852   -7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2929   -8.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0006   -7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7083   -8.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0006   -6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4160   -7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1237   -8.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8314   -7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1697   -7.7055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5380   -8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2452   -7.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2457   -6.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5330   -6.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8287   -6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4620   -8.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4620   -8.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7543   -7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7595   -6.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0526   -6.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3439   -6.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3465   -7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0540   -8.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557998

   N-[4-oxo-4-(2-phenylethylamino)butyl]benzamide

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: 310.40

Molecular Weight (Monoisotopic): 310.1681

AlogP: 2.56

#Rotatable Bonds: 8

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -0.84

References

1. Gromek SM, deMayo JA, Maxwell AT, West AM, Pavlik CM, Zhao Z, Li J, Wiemer AJ, Zweifach A, Balunas MJ..  (2016)  Synthesis and biological evaluation of santacruzamate A analogues for anti-proliferative and immunomodulatory activity.,  24  (21): [PMID:27614919] [10.1016/j.bmc.2016.08.040]

Source

Source(1):

• Scientific Literature