N-carbamimidoyl-5-(2-methoxyethyl)-1-(quinolin-5-yl)-1H-pyrazole-4-carboxamide

ID: ALA4567574

PubChem CID: 155558323

Max Phase: Preclinical

Molecular Formula: C17H18N6O2

Molecular Weight: 338.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCc1c(C(=O)NC(=N)N)cnn1-c1cccc2ncccc12

Standard InChI:  InChI=1S/C17H18N6O2/c1-25-9-7-15-12(16(24)22-17(18)19)10-21-23(15)14-6-2-5-13-11(14)4-3-8-20-13/h2-6,8,10H,7,9H2,1H3,(H4,18,19,22,24)

Standard InChI Key:  WKSYUIJLGAWDCI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   33.8845  -14.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2973  -13.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5490  -13.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2201  -13.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.7802  -12.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8928  -15.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4760  -13.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6027  -15.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4458  -11.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5986  -16.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3043  -16.8762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1829  -15.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3084  -15.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1829  -16.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0183  -16.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8928  -16.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0225  -15.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5973  -12.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0059  -11.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8231  -11.7689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.5973  -11.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2548  -14.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9630  -13.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6702  -14.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3784  -13.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  1  1  0
  7  4  2  0
  8  6  2  0
  9  5  2  0
 10  8  1  0
 11 10  1  0
 12  6  1  0
 13  8  1  0
 14 12  2  0
 15 17  1  0
 16 10  2  0
 17 13  2  0
  7  2  1  0
 16 14  1  0
 15 11  2  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4567574

   ---

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: 338.37

Molecular Weight (Monoisotopic): 338.1491

AlogP: 1.23

#Rotatable Bonds: 5

Polar Surface Area: 118.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.13

CX Basic pKa: 6.64

CX LogP: 0.65

CX LogD: 0.58

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: -1.31

References

1. Manevski N, King L, Pitt WR, Lecomte F, Toselli F..  (2019)  Metabolism by Aldehyde Oxidase: Drug Design and Complementary Approaches to Challenges in Drug Discovery.,  62  (24): [PMID:31385704] [10.1021/acs.jmedchem.9b00875]

Source

Source(1):

• Scientific Literature