JNJ_40573663

ID: ALA5027912

PubChem CID: 164631600

Max Phase: Preclinical

Molecular Formula: C21H25N5O

Molecular Weight: 363.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(C2CCN(c3cnc4c(N5CCOCC5)nccn34)CC2)cc1

Standard InChI:  InChI=1S/C21H25N5O/c1-2-4-17(5-3-1)18-6-9-24(10-7-18)19-16-23-21-20(22-8-11-26(19)21)25-12-14-27-15-13-25/h1-5,8,11,16,18H,6-7,9-10,12-15H2

Standard InChI Key:  OKTXMSSTNJXZII-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.9479   -8.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479   -9.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -9.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -9.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -8.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -8.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -7.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -7.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -7.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409   -8.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4632   -8.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -8.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -9.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282   -9.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409   -9.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642   -9.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780   -9.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893   -9.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893  -10.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799  -10.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8642  -10.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -8.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -8.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -8.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -7.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -7.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  5  9  1  0
  9 10  1  0
 11 10  1  0
 12 11  1  0
 13 12  1  0
 13 14  1  0
 15 14  1  0
 10 15  1  0
 13 16  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 16 21  1  0
  1 22  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 22 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5027912

   ---

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: 363.47

Molecular Weight (Monoisotopic): 363.2059

AlogP: 2.95

#Rotatable Bonds: 3

Polar Surface Area: 45.90

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.86

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -1.29

References

1. SGC Frankfurt.  (2021)  Data for DCP probe JNJ-42396302,  [10.6019/CHEMBL4800727]

2. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

3. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(2):

• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library