7-(2-hydroxyethylamino)-3H-pyrazolo[4,3-f]quinazolin-9(8H)-one

ID: ALA4290278

PubChem CID: 137207561

Max Phase: Preclinical

Molecular Formula: C11H11N5O2

Molecular Weight: 245.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(NCCO)nc2ccc3[nH]ncc3c12

Standard InChI:  InChI=1S/C11H11N5O2/c17-4-3-12-11-14-8-2-1-7-6(5-13-16-7)9(8)10(18)15-11/h1-2,5,17H,3-4H2,(H,13,16)(H2,12,14,15,18)

Standard InChI Key:  DONONTOQROPVOB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.7549  -19.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4630  -20.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1698  -18.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1686  -19.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8748  -20.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867  -19.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5879  -18.9135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8772  -18.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561  -18.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4610  -18.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2855  -17.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4720  -17.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449  -18.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8772  -17.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2933  -20.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2910  -20.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9976  -21.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9953  -22.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0
  1  2  2  0
  2  4  1  0
  3 10  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  8 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4290278

   ---

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: 245.24

Molecular Weight (Monoisotopic): 245.0913

AlogP: 0.20

#Rotatable Bonds: 3

Polar Surface Area: 106.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.21

CX Basic pKa: 5.40

CX LogP: -0.59

CX LogD: -0.60

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: -1.44

References

1. Jarhad DB, Mashelkar KK, Kim HR, Noh M, Jeong LS..  (2018)  Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase 1A (DYRK1A) Inhibitors as Potential Therapeutics.,  61  (22): [PMID:29985601] [10.1021/acs.jmedchem.8b00185]

Source

Source(1):

• Scientific Literature