ID: ALA2437355

Max Phase: Preclinical

Molecular Formula: C27H27ClN2O6

Molecular Weight: 510.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)c2ccc(Cl)cc2OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1

Standard InChI:  InChI=1S/C27H27ClN2O6/c1-17(2)24(30-27(33)35-16-18-7-5-4-6-8-18)26(32)36-23-15-19(28)9-14-22(23)25(31)29-20-10-12-21(34-3)13-11-20/h4-15,17,24H,16H2,1-3H3,(H,29,31)(H,30,33)/t24-/m0/s1

Standard InChI Key:  CJBHNMMQZHPSCZ-DEOSSOPVSA-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: 510.97

Molecular Weight (Monoisotopic): 510.1558

AlogP: 5.46

#Rotatable Bonds: 9

Polar Surface Area: 102.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.72

CX Basic pKa:

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.07

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