ID: ALA4572180

Max Phase: Preclinical

Molecular Formula: C20H24ClNO3

Molecular Weight: 361.87

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C20H24ClNO3/c1-4-13(2)19(20(24)25-3)22-17(23)12-11-15-10-9-14-7-5-6-8-16(14)18(15)21/h5-8,11-13,19H,4,9-10H2,1-3H3,(H,22,23)/b12-11+/t13-,19+/m1/s1

Standard InChI Key:  IRLMTARDWUMXRL-NEPDHLNTSA-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: 361.87

Molecular Weight (Monoisotopic): 361.1445

AlogP: 3.84

#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: 12.84

CX Basic pKa:

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: 0.07

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