ID: ALA4634326

Max Phase: Preclinical

Molecular Formula: C26H31N7O2

Molecular Weight: 473.58

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc21

Standard InChI:  InChI=1S/C26H31N7O2/c1-5-33-22-17-27-26(29-24(22)31(3)21-9-7-6-8-19(21)25(33)34)28-20-11-10-18(16-23(20)35-4)32-14-12-30(2)13-15-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,27,28,29)

Standard InChI Key:  REPCEIPSIPNRSG-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: 473.58

Molecular Weight (Monoisotopic): 473.2539

AlogP: 3.73

#Rotatable Bonds: 5

Polar Surface Area: 77.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.84

CX LogP: 3.56

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.60

Np Likeness Score: -1.37

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