ID: ALA4644273

Max Phase: Preclinical

Molecular Formula: C22H24N6O4S

Molecular Weight: 468.54

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3OC)ncc21

Standard InChI:  InChI=1S/C22H24N6O4S/c1-5-28-18-13-23-22(24-16-11-10-14(12-19(16)32-3)26-33(4,30)31)25-20(18)27(2)17-9-7-6-8-15(17)21(28)29/h6-13,26H,5H2,1-4H3,(H,23,24,25)

Standard InChI Key:  JVVFSGBLMWRDED-UHFFFAOYSA-N

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

Properties

Molecular Weight: 468.54

Molecular Weight (Monoisotopic): 468.1580

AlogP: 3.35

#Rotatable Bonds: 6

Polar Surface Area: 116.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.57

CX Basic pKa: 3.31

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -1.47

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