ID: ALA4635720

Max Phase: Preclinical

Molecular Formula: C23H26N6O4S

Molecular Weight: 482.57

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C

Standard InChI:  InChI=1S/C23H26N6O4S/c1-14(2)29-19-13-24-23(25-17-11-10-15(12-20(17)33-4)27-34(5,31)32)26-21(19)28(3)18-9-7-6-8-16(18)22(29)30/h6-14,27H,1-5H3,(H,24,25,26)

Standard InChI Key:  YTCIFQLCJOEGBB-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: 482.57

Molecular Weight (Monoisotopic): 482.1736

AlogP: 3.74

#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: 3.30

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -1.42

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