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

ID: ALA4640016

PubChem CID: 134457906

Max Phase: Preclinical

Molecular Formula: C28H30F3N7O3

Molecular Weight: 569.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F

Standard InChI:  InChI=1S/C28H30F3N7O3/c1-36-12-10-18(11-13-36)33-25(39)17-8-9-20(23(14-17)41-3)34-27-32-15-22-24(35-27)37(2)21-7-5-4-6-19(21)26(40)38(22)16-28(29,30)31/h4-9,14-15,18H,10-13,16H2,1-3H3,(H,33,39)(H,32,34,35)

Standard InChI Key:  WVDQWAPBMCRMGM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4640016

   ---

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: 569.59

Molecular Weight (Monoisotopic): 569.2362

AlogP: 4.34

#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: 12.15

CX Basic pKa: 8.57

CX LogP: 3.31

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.45

Np Likeness Score: -1.30

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