4-[(5-ethyl-11-methyl-6-oxo-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4-piperidyl)benzamide

ID: ALA4643632

PubChem CID: 134457699

Max Phase: Preclinical

Molecular Formula: C28H33N7O3

Molecular Weight: 515.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21

Standard InChI:  InChI=1S/C28H33N7O3/c1-5-35-23-17-29-28(32-25(23)34(3)22-9-7-6-8-20(22)27(35)37)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h6-11,16-17,19H,5,12-15H2,1-4H3,(H,30,36)(H,29,31,32)

Standard InChI Key:  DDJBEYRDSUCNLT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4643632

   ---

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: 515.62

Molecular Weight (Monoisotopic): 515.2645

AlogP: 3.80

#Rotatable Bonds: 6

Polar Surface Area: 102.93

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.19

CX Basic pKa: 8.57

CX LogP: 2.71

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.51

Np Likeness Score: -1.27

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]

Source

Source(1):

• Scientific Literature