SID99495562

ID: ALA3184830

PubChem CID: 46948702

Max Phase: Preclinical

Molecular Formula: C21H28N4O3

Molecular Weight: 384.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(N)C(=O)NC(C(=O)NC(C)C(=O)Nc1cccc2ccccc12)C(C)C

Standard InChI:  InChI=1S/C21H28N4O3/c1-12(2)18(25-19(26)13(3)22)21(28)23-14(4)20(27)24-17-11-7-9-15-8-5-6-10-16(15)17/h5-14,18H,22H2,1-4H3,(H,23,28)(H,24,27)(H,25,26)

Standard InChI Key:  NUXOKPCTWFCPBI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -3.6288    3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    8.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5003    9.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    6.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622    9.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892   12.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    8.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8717    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4725    7.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4586   10.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4527   12.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    5.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5083    8.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4796    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4110   12.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0
  2 13  2  0
  3 21  2  0
  4  9  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 11  1  0
  6 21  1  0
  7 24  1  0
  8  9  1  0
  8 10  1  0
  8 16  2  0
  9 15  2  0
 10 17  1  0
 10 18  2  0
 11 13  1  0
 11 20  1  0
 12 14  1  0
 14 25  1  0
 15 19  1  0
 16 22  1  0
 17 19  2  0
 18 23  1  0
 20 26  1  0
 20 27  1  0
 21 24  1  0
 22 23  2  0
 24 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3184830

   2-[(2-amino-1-oxopropyl)amino]-3-methyl-N-[1-(1-naphthalenylamino)-1-oxopropan-2-yl]butanamide

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: 384.48

Molecular Weight (Monoisotopic): 384.2161

AlogP: 1.77

#Rotatable Bonds: 7

Polar Surface Area: 113.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.20

CX Basic pKa: 8.09

CX LogP: 1.66

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays