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

ID: ALA4648454

PubChem CID: 156021325

Max Phase: Preclinical

Molecular Formula: C30H38N8O2

Molecular Weight: 542.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C

Standard InChI:  InChI=1S/C30H38N8O2/c1-34-13-11-21(12-14-34)37-15-17-38(18-16-37)22-9-10-24(27(19-22)40-4)32-30-31-20-26-28(33-30)35(2)25-8-6-5-7-23(25)29(39)36(26)3/h5-10,19-21H,11-18H2,1-4H3,(H,31,32,33)

Standard InChI Key:  DWHWHOPFYUJPCQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4648454

   ---

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: 542.69

Molecular Weight (Monoisotopic): 542.3118

AlogP: 3.80

#Rotatable Bonds: 5

Polar Surface Area: 80.31

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.00

CX LogP: 3.23

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.52

Np Likeness Score: -1.18

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