MPS1/TTK Inhibitor

ID: ALA4757879

Chembl Id: CHEMBL4757879

Cas Number: 1202055-39-7

PubChem CID: 44537856

Max Phase: Preclinical

Molecular Formula: C33H40N8O2

Molecular Weight: 580.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2

Standard InChI:  InChI=1S/C33H40N8O2/c1-6-21-9-8-10-22(7-2)28(21)36-32(42)30-25-13-11-23-20-34-33(37-29(23)31(25)40(4)38-30)35-26-14-12-24(19-27(26)43-5)41-17-15-39(3)16-18-41/h8-10,12,14,19-20H,6-7,11,13,15-18H2,1-5H3,(H,36,42)(H,34,35,37)

Standard InChI Key:  DHKBTAOKHPQHKT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4757879

   N-(2,6-diethylphenyl)-4,5-dihydro-8-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-1-methyl-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide

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: 580.74

Molecular Weight (Monoisotopic): 580.3274

AlogP: 4.86

#Rotatable Bonds: 8

Polar Surface Area: 100.44

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.85

CX LogP: 6.30

CX LogD: 5.73

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.31

Np Likeness Score: -1.35

References

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

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

3. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library 3,  [10.6019/CHEMBL5209684]

Source

Source(1):

• EUbOPEN Chemogenomic Library