ID: ALA2437349

Max Phase: Preclinical

Molecular Formula: C26H24ClN3O7

Molecular Weight: 525.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(Cl)ccc1C(=O)Nc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C26H24ClN3O7/c1-16(2)23(29-26(33)36-15-17-6-4-3-5-7-17)25(32)37-22-14-18(27)8-13-21(22)24(31)28-19-9-11-20(12-10-19)30(34)35/h3-14,16,23H,15H2,1-2H3,(H,28,31)(H,29,33)/t23-/m0/s1

Standard InChI Key:  SBZCOGYYOKOCEH-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: 525.95

Molecular Weight (Monoisotopic): 525.1303

AlogP: 5.36

#Rotatable Bonds: 9

Polar Surface Area: 136.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.56

CX Basic pKa:

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: -1.31

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