ID: ALA4539308

Max Phase: Preclinical

Molecular Formula: C25H23ClN2O3

Molecular Weight: 434.92

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/C1=C(Cl)c2ccccc2CC1

Standard InChI:  InChI=1S/C25H23ClN2O3/c1-31-25(30)22(14-18-15-27-21-9-5-4-7-19(18)21)28-23(29)13-12-17-11-10-16-6-2-3-8-20(16)24(17)26/h2-9,12-13,15,22,27H,10-11,14H2,1H3,(H,28,29)/b13-12+/t22-/m0/s1

Standard InChI Key:  USXQWEXBYXTNBJ-GNNUASRNSA-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: 434.92

Molecular Weight (Monoisotopic): 434.1397

AlogP: 4.52

#Rotatable Bonds: 6

Polar Surface Area: 71.19

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.84

CX Basic pKa:

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

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