5-(1-n-Butyryl-5-phenylpyrazolidin-3-ylidene)-1,3-dicyclohexylpyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA5219057

Chembl Id: CHEMBL5219057

PubChem CID: 167015827

Max Phase: Preclinical

Molecular Formula: C29H38N4O4

Molecular Weight: 506.65

Names and Identifiers

Canonical SMILES:  CCCC(=O)N1NC(=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)CC1c1ccccc1

Standard InChI:  InChI=1S/C29H38N4O4/c1-2-12-25(34)33-24(20-13-6-3-7-14-20)19-23(30-33)26-27(35)31(21-15-8-4-9-16-21)29(37)32(28(26)36)22-17-10-5-11-18-22/h3,6-7,13-14,21-22,24,30H,2,4-5,8-12,15-19H2,1H3

Standard InChI Key:  YGPFZOGHXZIQKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219057

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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: 506.65

Molecular Weight (Monoisotopic): 506.2893

AlogP: 4.98

#Rotatable Bonds: 5

Polar Surface Area: 90.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.45

Np Likeness Score: -0.51

References

1. Sonoda K, Ujike S, Katayama A, Suzuki N, Kawaguchi SI, Tsujita T..  (2022)  Improving lipophilicity of 5-(1-acetyl-5-phenylpyrazolidin-3-ylidene)-1,3-dimethylbarbituric acid increases its efficacy to activate hypoxia-inducible factors.,  73  [PMID:36198217] [10.1016/j.bmc.2022.117039]

Source

Source(1):

• Scientific Literature