ID: ALA4792641

Max Phase: Preclinical

Molecular Formula: C13H15ClN2O

Molecular Weight: 250.73

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(O)c1nccn1CCc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C13H15ClN2O/c1-10(17)13-15-7-9-16(13)8-6-11-2-4-12(14)5-3-11/h2-5,7,9-10,17H,6,8H2,1H3

Standard InChI Key:  GMQIHVGEKZXPJE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 250.73

Molecular Weight (Monoisotopic): 250.0873

AlogP: 2.83

#Rotatable Bonds: 4

Polar Surface Area: 38.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.83

CX Basic pKa: 5.44

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.91

Np Likeness Score: -1.17

References

1. Yamada Y,Takashima H,Walmsley DL,Ushiyama F,Matsuda Y,Kanazawa H,Yamaguchi-Sasaki T,Tanaka-Yamamoto N,Yamagishi J,Kurimoto-Tsuruta R,Ogata Y,Ohtake N,Angove H,Baker L,Harris R,Macias A,Robertson A,Surgenor A,Watanabe H,Nakano K,Mima M,Iwamoto K,Okada A,Takata I,Hitaka K,Tanaka A,Fujita K,Sugiyama H,Hubbard RE.  (2020)  Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity.,  63  (23): [PMID:33210531] [10.1021/acs.jmedchem.0c01215]

Source

Source(1):

• Scientific Literature