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

ID: ALA4636072

PubChem CID: 156014306

Max Phase: Preclinical

Molecular Formula: C28H33N7O2

Molecular Weight: 499.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)c1ccccc1C(=O)N2C

Standard InChI:  InChI=1S/C28H33N7O2/c1-32-13-15-34(16-14-32)20-11-12-22(25(17-20)37-3)30-28-29-18-24-26(31-28)35(19-7-6-8-19)23-10-5-4-9-21(23)27(36)33(24)2/h4-5,9-12,17-19H,6-8,13-16H2,1-3H3,(H,29,30,31)

Standard InChI Key:  NGSRRJBACKDZHY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   41.1199  -10.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4636072

   ---

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: 499.62

Molecular Weight (Monoisotopic): 499.2696

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 77.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.84

CX LogP: 4.12

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.56

Np Likeness Score: -1.12

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