PFI-6N

ID: ALA4762606

PubChem CID: 162660680

Max Phase: Preclinical

Molecular Formula: C19H23N3O4

Molecular Weight: 357.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1ccc(-c2cc(C(=O)N(C)C3CCCC3)no2)cc1O

Standard InChI:  InChI=1S/C19H23N3O4/c1-21(2)18(24)14-9-8-12(10-16(14)23)17-11-15(20-26-17)19(25)22(3)13-6-4-5-7-13/h8-11,13,23H,4-7H2,1-3H3

Standard InChI Key:  CKEICVFLYGXFOP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8921   -1.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1056   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0489    0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3479    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0361    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5443    2.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9342    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650   -3.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 14 22  2  0
 13 23  2  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 26  6  1  0
 24 11  1  0
 21 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4762606

   ---

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: 357.41

Molecular Weight (Monoisotopic): 357.1689

AlogP: 2.76

#Rotatable Bonds: 4

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.69

CX Basic pKa: ┄

CX LogP: 2.59

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.91

Np Likeness Score: -1.36

References

1.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

2. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

3. EUbOPEN.  (2023)  Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210121]

4. EUbOPEN.  (2023)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

5. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(2):

• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library