7-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-6-(piperidine-1-carbonyl)-2-thioxo-2,3-dihydro-1H-pyrano[2,3-d]pyrimidin-4(5H)-one

ID: ALA5279919

Chembl Id: CHEMBL5279919

Max Phase: Preclinical

Molecular Formula: C26H25N3O5S

Molecular Weight: 491.57

Names and Identifiers

Canonical SMILES:  COc1ccc(C2C(C(=O)N3CCCCC3)=C(c3ccccc3O)Oc3[nH]c(=S)[nH]c(=O)c32)cc1

Standard InChI:  InChI=1S/C26H25N3O5S/c1-33-16-11-9-15(10-12-16)19-20(25(32)29-13-5-2-6-14-29)22(17-7-3-4-8-18(17)30)34-24-21(19)23(31)27-26(35)28-24/h3-4,7-12,19,30H,2,5-6,13-14H2,1H3,(H2,27,28,31,35)

Standard InChI Key:  IGLWUISNDBICFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279919

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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: 491.57

Molecular Weight (Monoisotopic): 491.1515

AlogP: 4.09

#Rotatable Bonds: 4

Polar Surface Area: 107.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.74

CX Basic pKa: 0.16

CX LogP: 2.99

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -0.53

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