ID: ALA2437353

Max Phase: Preclinical

Molecular Formula: C31H27ClN2O5

Molecular Weight: 543.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(Cl)cc2OC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C31H27ClN2O5/c1-21-12-15-25(16-13-21)33-29(35)26-17-14-24(32)19-28(26)39-30(36)27(18-22-8-4-2-5-9-22)34-31(37)38-20-23-10-6-3-7-11-23/h2-17,19,27H,18,20H2,1H3,(H,33,35)(H,34,37)/t27-/m0/s1

Standard InChI Key:  NJJSVFVQYHIOQM-MHZLTWQESA-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: 543.02

Molecular Weight (Monoisotopic): 542.1608

AlogP: 6.34

#Rotatable Bonds: 9

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: 12.83

CX Basic pKa:

CX LogP: 7.25

CX LogD: 7.25

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.01

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