2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5-(2,2,2-trifluoroethyl)pyrimido[4,5-b][1,4]benzodiazepin-6-one

ID: ALA4639395

PubChem CID: 134457640

Product Number: D422662, Order Now?

Max Phase: Preclinical

Molecular Formula: C26H28F3N7O2

Molecular Weight: 527.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F

Standard InChI:  InChI=1S/C26H28F3N7O2/c1-33-10-12-35(13-11-33)17-8-9-19(22(14-17)38-3)31-25-30-15-21-23(32-25)34(2)20-7-5-4-6-18(20)24(37)36(21)16-26(27,28)29/h4-9,14-15H,10-13,16H2,1-3H3,(H,30,31,32)

Standard InChI Key:  OQFCHSFVWSLDAO-UHFFFAOYSA-N

Molfile:  

 
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   18.9751   -3.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2455   -8.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4475   -8.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8476   -7.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4639395

   DCLK1-IN-1

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: 527.55

Molecular Weight (Monoisotopic): 527.2257

AlogP: 4.27

#Rotatable Bonds: 5

Polar Surface Area: 77.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.84

CX LogP: 4.16

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.53

Np Likeness Score: -1.38

References

1. Ferguson FM, Liu Y, Harshbarger W, Huang L, Wang J, Deng X, Capuzzi SJ, Muratov EN, Tropsha A, Muthuswamy S, Westover KD, Gray NS..  (2020)  Synthesis and Structure-Activity Relationships of DCLK1 Kinase Inhibitors Based on a 5,11-Dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one Scaffold.,  63  (14): [PMID:32530623] [10.1021/acs.jmedchem.0c00596]

2. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - Multiplex,  [10.6019/CHEMBL5303300]

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

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

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library