ERK_Inhibitor_II_Negative_control

ID: ALA2218938

Cas Number: 1177970-73-8

PubChem CID: 16760417

Product Number: E337161, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H12N6O

Molecular Weight: 328.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12

Standard InChI:  InChI=1S/C18H12N6O/c25-18-12-10-13(19-20-17(12)21-22-18)15-14-8-4-5-9-24(14)23-16(15)11-6-2-1-3-7-11/h1-10H,(H2,20,21,22,25)

Standard InChI Key:  QMBDONCHHMIWFJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.0012    6.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    5.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128    6.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    5.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2172    6.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    6.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    5.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    5.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717    7.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2792    7.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712    8.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    7.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812    8.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985    9.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3952    9.5623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9815    8.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5291    8.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9938    8.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402    5.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7642    5.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1771    5.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7601    6.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9375    6.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  9  1  0
  8  4  1  0
  4  1  2  0
  8  9  1  0
  6  7  1  0
  5  6  2  0
  7  8  2  0
  9  5  1  0
  6 10  1  0
  7 11  1  0
 11 12  2  0
 12 19  1  0
 18 13  1  0
 13 14  2  0
 14 11  1  0
 18 19  2  0
 16 17  1  0
 15 16  2  0
 17 18  1  0
 19 15  1  0
 15 20  1  0
 10 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2218938

   ERK Inhibitor II, Negative Control

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: 328.34

Molecular Weight (Monoisotopic): 328.1073

AlogP: 3.04

#Rotatable Bonds: 2

Polar Surface Area: 91.99

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.06

CX Basic pKa: 1.43

CX LogP: 3.35

CX LogD: 1.70

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.52

Np Likeness Score: -1.25

References

1. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ..  (2013)  A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.,  451  (2): [PMID:23398362] [10.1042/bj20121418]

Source

Source(1):

• Scientific Literature