NA

ID: ALA4531690

Cas Number: 1638644-62-8

PubChem CID: 135567262

Product Number: O287326, Order Now?

Max Phase: Preclinical

Molecular Formula: C16H15ClN4O2

Molecular Weight: 330.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCO2

Standard InChI:  InChI=1S/C16H15ClN4O2/c17-12-7-11-8-13(9-12)23-6-5-22-4-2-18-15-1-3-21-16(20-15)14(11)10-19-21/h1,3,7-10H,2,4-6H2,(H,18,20)

Standard InChI Key:  KTSDBMVHAKWDRK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.8577   -5.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -5.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -6.3188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -4.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229   -5.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274   -5.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737   -6.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4319   -5.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665   -4.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222   -6.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6970   -7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449   -8.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7170   -8.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2407   -7.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940   -7.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -6.3198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -7.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -7.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -8.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -8.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613   -8.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287   -8.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0168   -7.9703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 12  1  0
 14 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531690

   OD 36 hydrochloride

2. Alternative Forms:

   

   ALA4531690

   ---

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: 330.78

Molecular Weight (Monoisotopic): 330.0884

AlogP: 2.87

#Rotatable Bonds: ┄

Polar Surface Area: 60.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.17

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -1.11

References

1. Asquith CRM, Berger BT, Wan J, Bennett JM, Capuzzi SJ, Crona DJ, Drewry DH, East MP, Elkins JM, Fedorov O, Godoi PH, Hunter DM, Knapp S, Müller S, Torrice CD, Wells CI, Earp HS, Willson TM, Zuercher WJ..  (2019)  SGC-GAK-1: A Chemical Probe for Cyclin G Associated Kinase (GAK).,  62  (5): [PMID:30768268] [10.1021/acs.jmedchem.8b01213]

Source

Source(1):

• Scientific Literature