ID: ALA4641263

Max Phase: Preclinical

Molecular Formula: C22H21F3N6O4S

Molecular Weight: 522.51

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F

Standard InChI:  InChI=1S/C22H21F3N6O4S/c1-30-16-7-5-4-6-14(16)20(32)31(12-22(23,24)25)17-11-26-21(28-19(17)30)27-15-9-8-13(10-18(15)35-2)29-36(3,33)34/h4-11,29H,12H2,1-3H3,(H,26,27,28)

Standard InChI Key:  ZHFCMGYNIOFGKJ-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: 522.51

Molecular Weight (Monoisotopic): 522.1297

AlogP: 3.89

#Rotatable Bonds: 6

Polar Surface Area: 116.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.57

CX Basic pKa: 3.28

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -1.49

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