ID: ALA2437356

Max Phase: Preclinical

Molecular Formula: C27H24ClF3N2O5

Molecular Weight: 548.95

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H24ClF3N2O5/c1-16(2)23(33-26(36)37-15-17-6-4-3-5-7-17)25(35)38-22-14-19(28)10-13-21(22)24(34)32-20-11-8-18(9-12-20)27(29,30)31/h3-14,16,23H,15H2,1-2H3,(H,32,34)(H,33,36)/t23-/m0/s1

Standard InChI Key:  LNUCMBAPWPGEHO-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: 548.95

Molecular Weight (Monoisotopic): 548.1326

AlogP: 6.47

#Rotatable Bonds: 8

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.71

CX Basic pKa:

CX LogP: 6.85

CX LogD: 6.85

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.25

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