rac-Ethyl 4-(2,3-dihydro[1,4]benzodioxan-6-yl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ID: ALA4520875

Chembl Id: CHEMBL4520875

PubChem CID: 155542510

Max Phase: Preclinical

Molecular Formula: C16H18N2O4S

Molecular Weight: 334.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C16H18N2O4S/c1-3-20-15(19)13-9(2)17-16(23)18-14(13)10-4-5-11-12(8-10)22-7-6-21-11/h4-5,8,14H,3,6-7H2,1-2H3,(H2,17,18,23)

Standard InChI Key:  LSEFCYFWWYEQPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4520875

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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

Calculated Properties

Molecular Weight: 334.40

Molecular Weight (Monoisotopic): 334.0987

AlogP: 1.81

#Rotatable Bonds: 3

Polar Surface Area: 68.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.88

CX Basic pKa: ┄

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -1.06

References

1. González-Hernández E, Aparicio R, Garayoa M, Montero MJ, Sevilla MÁ, Pérez-Melero C..  (2019)  Dihydropyrimidine-2-thiones as Eg5 inhibitors and L-type calcium channel blockers: potential antitumour dual agents.,  10  (9): [PMID:31673316] [10.1039/C9MD00108E]

Source

Source(1):

• Scientific Literature