ID: ALA4560759

Max Phase: Preclinical

Molecular Formula: C19H20ClNO3

Molecular Weight: 345.83

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H]1CCCN1C(=O)/C=C/C1=C(Cl)c2ccccc2CC1

Standard InChI:  InChI=1S/C19H20ClNO3/c1-24-19(23)16-7-4-12-21(16)17(22)11-10-14-9-8-13-5-2-3-6-15(13)18(14)20/h2-3,5-6,10-11,16H,4,7-9,12H2,1H3/b11-10+/t16-/m1/s1

Standard InChI Key:  CEBRUGXXPXGRIT-SIFUEBAJSA-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: 345.83

Molecular Weight (Monoisotopic): 345.1132

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -0.18

References

1. Rath SK, Singh S, Kumar S, Wani NA, Rai R, Koul S, Khan IA, Sangwan PL..  (2019)  Synthesis of amides from (E)-3-(1-chloro-3,4-dihydronaphthalen-2-yl)acrylic acid and substituted amino acid esters as NorA efflux pump inhibitors of Staphylococcus aureus.,  27  (2): [PMID:30552006] [10.1016/j.bmc.2018.12.008]

Source

Source(1):

• Scientific Literature