9-oxo-4,5,6,7,8,9-hexahydroimidazo[5,1-b]quinazoline-3-carbonitrile

ID: ALA4569410

PubChem CID: 155560773

Max Phase: Preclinical

Molecular Formula: C11H10N4O

Molecular Weight: 214.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ncn2c(=O)c3c([nH]c12)CCCC3

Standard InChI:  InChI=1S/C11H10N4O/c12-5-9-10-14-8-4-2-1-3-7(8)11(16)15(10)6-13-9/h6,14H,1-4H2

Standard InChI Key:  SUWNMNSXNZSEHQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   18.9352   -3.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9352   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2300   -3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2300   -2.5502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4485   -2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9654   -2.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4484   -3.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9372   -1.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1986   -4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9461   -5.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6405   -2.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6371   -3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3391   -3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0491   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526   -2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3461   -2.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0
  3  1  1  0
  1 12  1  0
 11  2  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  2  8  2  0
  9 10  3  0
  7  9  1  0
 11 12  2  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569410

   ---

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: 214.23

Molecular Weight (Monoisotopic): 214.0855

AlogP: 0.77

#Rotatable Bonds: ┄

Polar Surface Area: 73.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.93

CX Basic pKa: ┄

CX LogP: 1.03

CX LogD: 1.03

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.70

Np Likeness Score: -1.27

References

1. Gehling VS, Bellon SF, Harmange JC, LeBlanc Y, Poy F, Odate S, Buker S, Lan F, Arora S, Williamson KE, Sandy P, Cummings RT, Bailey CM, Bergeron L, Mao W, Gustafson A, Liu Y, VanderPorten E, Audia JE, Trojer P, Albrecht BK..  (2016)  Identification of potent, selective KDM5 inhibitors.,  26  (17): [PMID:27476424] [10.1016/j.bmcl.2016.07.026]

Source

Source(1):

• Scientific Literature