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

ID: ALA4645722

PubChem CID: 156019924

Max Phase: Preclinical

Molecular Formula: C28H32F3N7O2

Molecular Weight: 555.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F

Standard InChI:  InChI=1S/C28H32F3N7O2/c1-18(2)40-24-15-19(37-13-11-35(3)12-14-37)9-10-21(24)33-27-32-16-23-25(34-27)36(4)22-8-6-5-7-20(22)26(39)38(23)17-28(29,30)31/h5-10,15-16,18H,11-14,17H2,1-4H3,(H,32,33,34)

Standard InChI Key:  PUMZJGVJCHIMFM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4645722

   ---

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: 555.61

Molecular Weight (Monoisotopic): 555.2570

AlogP: 5.05

#Rotatable Bonds: 6

Polar Surface Area: 77.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.84

CX LogP: 4.94

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.45

Np Likeness Score: -1.41

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