JNJ_65355394

ID: ALA4802039

Chembl Id: CHEMBL4802039

PubChem CID: 135135317

Max Phase: Preclinical

Molecular Formula: C19H26N4OS

Molecular Weight: 358.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ncc(CN2CCC[C@H](Cc3cc(C)nc(C)c3)C2)s1

Standard InChI:  InChI=1S/C19H26N4OS/c1-13-7-17(8-14(2)21-13)9-16-5-4-6-23(11-16)12-18-10-20-19(25-18)22-15(3)24/h7-8,10,16H,4-6,9,11-12H2,1-3H3,(H,20,22,24)/t16-/m1/s1

Standard InChI Key:  CYFBRQHYEQKYHH-MRXNPFEDSA-N

Alternative Forms

1. Parent:

   

   ALA4802039

   JNJ-65355394

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 358.51

Molecular Weight (Monoisotopic): 358.1827

AlogP: 3.57

#Rotatable Bonds: 5

Polar Surface Area: 58.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.24

CX Basic pKa: 7.66

CX LogP: 1.94

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.89

Np Likeness Score: -1.62

References

1. SGC Frankfurt.  (2021)  Data for DCP probe JNJ-65355394,  [10.6019/CHEMBL4800731]

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