K00014

ID: ALA126254

PubChem CID: 44350572

Max Phase: Preclinical

Molecular Formula: C19H25ClN6O

Molecular Weight: 388.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N(CCO)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1

Standard InChI:  InChI=1S/C19H25ClN6O/c1-12(2)25(8-9-27)19-23-17(22-15-7-5-6-14(20)10-15)16-18(24-19)26(11-21-16)13(3)4/h5-7,10-13,27H,8-9H2,1-4H3,(H,22,23,24)

Standard InChI Key:  NQSWBYKEKMCWET-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.0167   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -3.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042   -3.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -2.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042   -1.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875   -2.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -3.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042   -0.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542   -4.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.9917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750   -4.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -4.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  1  2  0
  5  1  1  0
  6  7  2  0
  7  4  1  0
  8  4  1  0
  9  5  1  0
 10  3  1  0
 11  7  1  0
 12 11  1  0
 13  5  1  0
 14 12  1  0
 15 10  1  0
 16 14  2  0
 17 16  1  0
 18 10  1  0
 19 25  1  0
 20 21  1  0
 21 12  2  0
 22 20  2  0
 23 13  1  0
 24 13  1  0
 25 18  1  0
 26 15  1  0
 27 15  1  0
  8  9  2  0
  3  6  1  0
 16 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA126254

   2-[[6-(3-Chloroanilino)-9-propan-2-ylpurin-2-yl]-propan-2-ylamino]ethanol

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: 388.90

Molecular Weight (Monoisotopic): 388.1778

AlogP: 4.01

#Rotatable Bonds: 7

Polar Surface Area: 79.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.67

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -1.37

References

1. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S..  (2007)  A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.,  104  (51): [PMID:18077363] [10.1073/pnas.0708800104]

Source

Source(1):

• Scientific Literature