1-(6-(4-Isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-3-(5-(1-methyl-1H-pyrazol-3-yl)pyridin-2-yl)urea

ID: ALA4744931

PubChem CID: 149778753

Max Phase: Preclinical

Molecular Formula: C20H21N9O

Molecular Weight: 403.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccc(-c3ccn(C)n3)cn2)n1

Standard InChI:  InChI=1S/C20H21N9O/c1-13(2)29-12-22-26-19(29)16-5-4-6-18(23-16)25-20(30)24-17-8-7-14(11-21-17)15-9-10-28(3)27-15/h4-13H,1-3H3,(H2,21,23,24,25,30)

Standard InChI Key:  BISZAOVWUJCVAR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   20.5541  -23.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5530  -24.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2692  -24.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9871  -24.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9843  -23.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2675  -23.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6997  -24.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7869  -25.8131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5953  -25.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0093  -25.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4541  -24.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1729  -26.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3908  -26.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3492  -27.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8408  -24.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1252  -24.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1260  -23.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4091  -24.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6935  -24.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6989  -23.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9841  -23.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2669  -23.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2688  -24.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9842  -24.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5532  -23.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4679  -22.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6641  -22.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2526  -23.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8022  -23.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4352  -23.1440    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  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  2  0
  4  7  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  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
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
 22 25  1  0
 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744931

   ---

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: 403.45

Molecular Weight (Monoisotopic): 403.1869

AlogP: 3.36

#Rotatable Bonds: 5

Polar Surface Area: 115.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.69

CX Basic pKa: 2.95

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -2.10

References

1. Zhang S,Huang C,Lyu X,Wang P,Zang Y,Wang Z,Wang H,Li J,Zhao Y.  (2020)  Discovery of a 2-pyridinyl urea-containing compound YD57 as a potent inhibitor of apoptosis signal-regulating kinase 1 (ASK1).,  195  [PMID:32289582] [10.1016/j.ejmech.2020.112277]

Source

Source(1):

• Scientific Literature