(S)-3-(2-oxo-3-(piperidin-2-yl)propyl)-6-(trifluoromethyl)quinazolin-4(3H)-one

ID: ALA5209504

Chembl Id: CHEMBL5209504

PubChem CID: 168296394

Max Phase: Preclinical

Molecular Formula: C17H18F3N3O2

Molecular Weight: 353.34

Names and Identifiers

Canonical SMILES:  O=C(C[C@@H]1CCCCN1)Cn1cnc2ccc(C(F)(F)F)cc2c1=O

Standard InChI:  InChI=1S/C17H18F3N3O2/c18-17(19,20)11-4-5-15-14(7-11)16(25)23(10-22-15)9-13(24)8-12-3-1-2-6-21-12/h4-5,7,10,12,21H,1-3,6,8-9H2/t12-/m0/s1

Standard InChI Key:  XNDXKHYBYKOBBF-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA5209504

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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: 353.34

Molecular Weight (Monoisotopic): 353.1351

AlogP: 2.52

#Rotatable Bonds: 4

Polar Surface Area: 63.99

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.86

CX LogP: 2.29

CX LogD: -0.11

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.92

Np Likeness Score: -0.73

References

1. Cheng B, Cai Z, Luo Z, Luo S, Luo Z, Cheng Y, Yu Y, Guo J, Ju Y, Gu Q, Xu J, Jiang X, Li G, Zhou H..  (2022)  Structure-Guided Design of Halofuginone Derivatives as ATP-Aided Inhibitors Against Bacterial Prolyl-tRNA Synthetase.,  65  (23.0): [PMID:36394909] [10.1021/acs.jmedchem.2c01496]

Source

Source(1):

• Scientific Literature