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

ID: ALA4648947

PubChem CID: 156021526

Max Phase: Preclinical

Molecular Formula: C28H35N7O2

Molecular Weight: 501.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21

Standard InChI:  InChI=1S/C28H35N7O2/c1-6-19(2)35-23-10-8-7-9-21(23)27(36)33(4)24-18-29-28(31-26(24)35)30-22-12-11-20(17-25(22)37-5)34-15-13-32(3)14-16-34/h7-12,17-19H,6,13-16H2,1-5H3,(H,29,30,31)

Standard InChI Key:  WWDLVMCJDNTBPK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 31 36  2  0
  1 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4648947

   ---

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: 501.64

Molecular Weight (Monoisotopic): 501.2852

AlogP: 4.51

#Rotatable Bonds: 6

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: 4.50

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.53

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