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

ID: ALA4645267

PubChem CID: 46843837

Max Phase: Preclinical

Molecular Formula: C31H33N7O2

Molecular Weight: 535.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)c1ccccc1C(=O)N2C

Standard InChI:  InChI=1S/C31H33N7O2/c1-35-15-17-37(18-16-35)23-13-14-25(28(19-23)40-3)33-31-32-20-27-29(34-31)38(21-22-9-5-4-6-10-22)26-12-8-7-11-24(26)30(39)36(27)2/h4-14,19-20H,15-18,21H2,1-3H3,(H,32,33,34)

Standard InChI Key:  JVSJTGAAAMSIAW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4645267

   11-Benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one

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: 535.65

Molecular Weight (Monoisotopic): 535.2696

AlogP: 4.91

#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: 4.93

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: -1.22

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