6-oxo-2-(4-phenylbutylthio)-1,6-dihydropyrimidine-5-carboxylic acid

ID: ALA5089880

Chembl Id: CHEMBL5089880

PubChem CID: 166634343

Max Phase: Preclinical

Molecular Formula: C15H16N2O3S

Molecular Weight: 304.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cnc(SCCCCc2ccccc2)[nH]c1=O

Standard InChI:  InChI=1S/C15H16N2O3S/c18-13-12(14(19)20)10-16-15(17-13)21-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,19,20)(H,16,17,18)

Standard InChI Key:  MPSRPXNJOFBAEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5089880

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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: 304.37

Molecular Weight (Monoisotopic): 304.0882

AlogP: 2.58

#Rotatable Bonds: 7

Polar Surface Area: 83.05

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.44

CX Basic pKa: ┄

CX LogP: 3.25

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.47

Np Likeness Score: -1.13

References

1. Nowak RP, Tumber A, Hendrix E, Ansari MSZ, Sabatino M, Antonini L, Andrijes R, Salah E, Mautone N, Pellegrini FR, Simelis K, Kawamura A, Johansson C, Passeri D, Pellicciari R, Ciogli A, Del Bufalo D, Ragno R, Coleman ML, Trisciuoglio D, Mai A, Oppermann U, Schofield CJ, Rotili D..  (2021)  First-in-Class Inhibitors of the Ribosomal Oxygenase MINA53.,  64  (23.0): [PMID:34843649] [10.1021/acs.jmedchem.1c00605]

Source

Source(1):

• Scientific Literature