N-(2-Chlorophenethyl)-6-phenylpyrimidine-4-carboxamide

ID: ALA4522201

PubChem CID: 155542814

Max Phase: Preclinical

Molecular Formula: C19H16ClN3O

Molecular Weight: 337.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccccc1Cl)c1cc(-c2ccccc2)ncn1

Standard InChI:  InChI=1S/C19H16ClN3O/c20-16-9-5-4-6-14(16)10-11-21-19(24)18-12-17(22-13-23-18)15-7-2-1-3-8-15/h1-9,12-13H,10-11H2,(H,21,24)

Standard InChI Key:  ZTRMNJOOZMCDQY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.5543   -8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -9.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9738   -8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6857   -9.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975   -8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5543   -7.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061   -9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8174   -8.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199   -7.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051   -7.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967   -7.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017   -9.9544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -9.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403   -8.7197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -9.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342   -9.9466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474  -10.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -9.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521  -11.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447  -11.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483  -12.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585  -12.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666  -12.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595  -11.5690    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
  1  6  2  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  5  1  0
  7 12  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 13  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4522201

   ---

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: 337.81

Molecular Weight (Monoisotopic): 337.0982

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 54.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.80

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -1.48

References

1. Liu M, Liang Y, Zhu Z, Wang J, Cheng X, Cheng J, Xu B, Li R, Liu X, Wang Y..  (2019)  Discovery of Novel Aryl Carboxamide Derivatives as Hypoxia-Inducible Factor 1α Signaling Inhibitors with Potent Activities of Anticancer Metastasis.,  62  (20): [PMID:31556611] [10.1021/acs.jmedchem.9b01313]

Source

Source(1):

• Scientific Literature