JNJ_4545

ID: ALA5092747

Chembl Id: CHEMBL5092747

PubChem CID: 166632756

Max Phase: Preclinical

Molecular Formula: C27H25N7O2

Molecular Weight: 479.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3cc(C(=O)NCCCn4ccnc4)nn23)cc1

Standard InChI:  InChI=1S/C27H25N7O2/c1-19(35)30-22-10-8-21(9-11-22)25-16-23(20-6-3-2-4-7-20)31-26-17-24(32-34(25)26)27(36)29-12-5-14-33-15-13-28-18-33/h2-4,6-11,13,15-18H,5,12,14H2,1H3,(H,29,36)(H,30,35)

Standard InChI Key:  LUURZPBLEVSXGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5092747

   ---

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: 479.54

Molecular Weight (Monoisotopic): 479.2070

AlogP: 4.04

#Rotatable Bonds: 8

Polar Surface Area: 106.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.68

CX Basic pKa: 6.79

CX LogP: 2.92

CX LogD: 2.85

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.86

References

1. SGC Frankfurt.  (2022)  Data for DCP probe JNJ-9350,  [10.6019/CHEMBL5058647]

Source

Source(1):

• Donated Chemical Probes - SGC Frankfurt