ID: ALA2437350

Max Phase: Preclinical

Molecular Formula: C26H25ClN2O5

Molecular Weight: 480.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(Cl)ccc1C(=O)Nc1ccccc1

Standard InChI:  InChI=1S/C26H25ClN2O5/c1-17(2)23(29-26(32)33-16-18-9-5-3-6-10-18)25(31)34-22-15-19(27)13-14-21(22)24(30)28-20-11-7-4-8-12-20/h3-15,17,23H,16H2,1-2H3,(H,28,30)(H,29,32)/t23-/m0/s1

Standard InChI Key:  JNRSVSWMNHWNDS-QHCPKHFHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 480.95

Molecular Weight (Monoisotopic): 480.1452

AlogP: 5.45

#Rotatable Bonds: 8

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.77

CX Basic pKa:

CX LogP: 5.97

CX LogD: 5.97

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.09

References

1. Pauk K, Zadražilová I, Imramovský A, Vinšová J, Pokorná M, Masaříková M, Cížek A, Jampílek J..  (2013)  New derivatives of salicylamides: Preparation and antimicrobial activity against various bacterial species.,  21  (21): [PMID:24045008] [10.1016/j.bmc.2013.08.029]

Source

Source(1):

• Scientific Literature