THPP_1_NC

ID: ALA4518342

Chembl Id: CHEMBL4518342

PubChem CID: 155541355

Max Phase: Preclinical

Molecular Formula: C26H29BrN4O

Molecular Weight: 493.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CC(=O)N1CCc2nc(-c3ccc(Br)cc3)nc(N(C)Cc3ccccc3)c2C1

Standard InChI:  InChI=1S/C26H29BrN4O/c1-18(2)15-24(32)31-14-13-23-22(17-31)26(30(3)16-19-7-5-4-6-8-19)29-25(28-23)20-9-11-21(27)12-10-20/h4-12,18H,13-17H2,1-3H3

Standard InChI Key:  HVYWAAXJQNGKRV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4518342

   THPP-1-NC

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: 493.45

Molecular Weight (Monoisotopic): 492.1525

AlogP: 5.47

#Rotatable Bonds: 6

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.63

CX LogP: 6.45

CX LogD: 6.45

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.55

References

1. SGC Frankfurt.  (2021)  Data for DCP probe THPP-1,  [10.6019/CHEMBL4507293]

2.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

3. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

4. EUbOPEN.  (2023)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

5. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(3):

• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library