ethyl 7-amino-4-oxo-5-phenyl-2-thioxo-1,3-di-p-tolyl-2,3,4,4a,5,8a-hexahydro-1H-pyrano[2,3-d]pyrimidine-6-carboxylate

ID: ALA5272612

Chembl Id: CHEMBL5272612

Max Phase: Preclinical

Molecular Formula: C30H29N3O4S

Molecular Weight: 527.65

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(N)OC2C(C(=O)N(c3ccc(C)cc3)C(=S)N2c2ccc(C)cc2)C1c1ccccc1

Standard InChI:  InChI=1S/C30H29N3O4S/c1-4-36-29(35)24-23(20-8-6-5-7-9-20)25-27(34)32(21-14-10-18(2)11-15-21)30(38)33(28(25)37-26(24)31)22-16-12-19(3)13-17-22/h5-17,23,25,28H,4,31H2,1-3H3

Standard InChI Key:  COXRBASHUUTWDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272612

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 527.65

Molecular Weight (Monoisotopic): 527.1879

AlogP: 4.93

#Rotatable Bonds: 5

Polar Surface Area: 85.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.98

CX Basic pKa:

CX LogP: 6.50

CX LogD: 6.50

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.59

References

1. Elattar KM, El-Khateeb AY, Hamed SE..  (2022)  Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs.,  13  (5.0): [PMID:35694689] [10.1039/d2md00076h]

Source

Source(1):

• Scientific Literature