(S)-4-((3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl)methyl)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one

ID: ALA4447072

Chembl Id: CHEMBL4447072

PubChem CID: 28099854

Max Phase: Preclinical

Molecular Formula: C23H34N4O2

Molecular Weight: 398.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCN1CCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C[C@@H]1CCO

Standard InChI:  InChI=1S/C23H34N4O2/c1-18(2)10-12-26-14-13-25(16-21(26)11-15-28)17-22-19(3)24(4)27(23(22)29)20-8-6-5-7-9-20/h5-10,21,28H,11-17H2,1-4H3/t21-/m0/s1

Standard InChI Key:  WYUSGFQSHRDJFZ-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA4447072

   4-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

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: 398.55

Molecular Weight (Monoisotopic): 398.2682

AlogP: 2.32

#Rotatable Bonds: 7

Polar Surface Area: 53.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.04

CX LogP: 1.68

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -0.85

References

1. Guo F, Zhao S, Li X..  (2019)  Discovery of novel pyruvate dehydrogenase kinases inhibitors by screening of an in-house small molecule library for anti-lung cancer therapeutics.,  29  (2): [PMID:30470491] [10.1016/j.bmcl.2018.11.035]

Source

Source(1):

• Scientific Literature