ID: ALA4530442

Max Phase: Preclinical

Molecular Formula: C23H22ClNO4

Molecular Weight: 411.89

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/C1=C(Cl)c2ccccc2CC1

Standard InChI:  InChI=1S/C23H22ClNO4/c1-29-23(28)20(14-15-6-11-18(26)12-7-15)25-21(27)13-10-17-9-8-16-4-2-3-5-19(16)22(17)24/h2-7,10-13,20,26H,8-9,14H2,1H3,(H,25,27)/b13-10+/t20-/m0/s1

Standard InChI Key:  XKTWTQZJMZAVMQ-YPNIWSFNSA-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: 411.89

Molecular Weight (Monoisotopic): 411.1237

AlogP: 3.75

#Rotatable Bonds: 6

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: 0.21

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