ID: ALA4585882

Max Phase: Preclinical

Molecular Formula: C18H20N2O6S

Molecular Weight: 392.43

Molecule Type: Unknown

Representations

Canonical SMILES:  COCCOC(=O)C1=C(C)NC(=S)N(C(C)=O)C1c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C18H20N2O6S/c1-10-15(17(22)24-7-6-23-3)16(20(11(2)21)18(27)19-10)12-4-5-13-14(8-12)26-9-25-13/h4-5,8,16H,6-7,9H2,1-3H3,(H,19,27)

Standard InChI Key:  UAMXWPNQNSFOEW-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: 392.43

Molecular Weight (Monoisotopic): 392.1042

AlogP: 1.66

#Rotatable Bonds: 5

Polar Surface Area: 86.33

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.34

CX LogD: 1.34

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: -0.56

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