ID: ALA4473803

Max Phase: Preclinical

Molecular Formula: C22H20N2O5S

Molecular Weight: 424.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N1C(=S)NC(C)=C(C(=O)OCc2ccccc2)C1c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C22H20N2O5S/c1-13-19(21(26)27-11-15-6-4-3-5-7-15)20(24(14(2)25)22(30)23-13)16-8-9-17-18(10-16)29-12-28-17/h3-10,20H,11-12H2,1-2H3,(H,23,30)

Standard InChI Key:  QZLXDLKZWFZJOP-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: 424.48

Molecular Weight (Monoisotopic): 424.1093

AlogP: 3.21

#Rotatable Bonds: 4

Polar Surface Area: 77.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -0.47

References

1. Tawfik HO, El-Moselhy TF, El-Din NS, El-Hamamsy MH..  (2019)  Design, synthesis, and bioactivity of dihydropyrimidine derivatives as kinesin spindle protein inhibitors.,  27  (23): [PMID:31648875] [10.1016/j.bmc.2019.115126]

Source

Source(1):

• Scientific Literature