7-bromo-6-chloro-3-(2-hydroxy-3-((S)-piperidin-2-yl)propyl)quinazolin-4(3H)-one

ID: ALA5174207

Chembl Id: CHEMBL5174207

PubChem CID: 168273533

Max Phase: Preclinical

Molecular Formula: C16H19BrClN3O2

Molecular Weight: 400.70

Names and Identifiers

Canonical SMILES:  O=c1c2cc(Cl)c(Br)cc2ncn1CC(O)C[C@@H]1CCCCN1

Standard InChI:  InChI=1S/C16H19BrClN3O2/c17-13-7-15-12(6-14(13)18)16(23)21(9-20-15)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-11,19,22H,1-5,8H2/t10-,11?/m0/s1

Standard InChI Key:  OUFZYZIAHWYFQU-VUWPPUDQSA-N

Alternative Forms

1. Parent:

   

   ALA5174207

   ---

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: 400.70

Molecular Weight (Monoisotopic): 399.0349

AlogP: 2.71

#Rotatable Bonds: 4

Polar Surface Area: 67.15

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.06

CX LogP: 2.30

CX LogD: -0.26

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -0.48

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