ID: ALA4531323

Max Phase: Preclinical

Molecular Formula: C23H22ClNO3

Molecular Weight: 395.89

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C1=C(Cl)c2ccccc2CC1

Standard InChI:  InChI=1S/C23H22ClNO3/c1-28-23(27)20(15-16-7-3-2-4-8-16)25-21(26)14-13-18-12-11-17-9-5-6-10-19(17)22(18)24/h2-10,13-14,20H,11-12,15H2,1H3,(H,25,26)/b14-13+/t20-/m0/s1

Standard InChI Key:  IAGIMQFGOSMQPJ-AIGDTVQASA-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: 395.89

Molecular Weight (Monoisotopic): 395.1288

AlogP: 4.04

#Rotatable Bonds: 6

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.76

CX Basic pKa:

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: 0.02

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