ID: ALA2437351

Max Phase: Preclinical

Molecular Formula: C26H25ClN2O5

Molecular Weight: 480.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(COC(=O)N[C@@H](C)C(=O)Oc2cc(Cl)ccc2C(=O)Nc2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C26H25ClN2O5/c1-16-4-8-19(9-5-16)15-33-26(32)28-18(3)25(31)34-23-14-20(27)10-13-22(23)24(30)29-21-11-6-17(2)7-12-21/h4-14,18H,15H2,1-3H3,(H,28,32)(H,29,30)/t18-/m0/s1

Standard InChI Key:  CVFOMMQCEMVLKJ-SFHVURJKSA-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: 5.43

#Rotatable Bonds: 7

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: 12.78

CX Basic pKa:

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.20

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