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

ID: ALA5270068

Chembl Id: CHEMBL5270068

Max Phase: Preclinical

Molecular Formula: C29H25N3O5S

Molecular Weight: 527.60

Names and Identifiers

Canonical SMILES:  O=C(C1=C(c2ccccc2O)Oc2[nH]c(=S)[nH]c(=O)c2C1c1cc2ccccc2cc1O)N1CCCCC1

Standard InChI:  InChI=1S/C29H25N3O5S/c33-20-11-5-4-10-18(20)25-23(28(36)32-12-6-1-7-13-32)22(24-26(35)30-29(38)31-27(24)37-25)19-14-16-8-2-3-9-17(16)15-21(19)34/h2-5,8-11,14-15,22,33-34H,1,6-7,12-13H2,(H2,30,31,35,38)

Standard InChI Key:  URDDLTLCNGYPAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270068

   ---

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: 527.60

Molecular Weight (Monoisotopic): 527.1515

AlogP: 4.94

#Rotatable Bonds: 3

Polar Surface Area: 118.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.71

CX Basic pKa: 0.16

CX LogP: 3.83

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -0.34

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