ID: ALA467466

Max Phase: Preclinical

Molecular Formula: C26H23Cl3N2O5

Molecular Weight: 549.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C26H23Cl3N2O5/c1-15(2)23(31-26(34)35-14-16-6-4-3-5-7-16)25(33)36-22-11-8-17(27)12-19(22)24(32)30-18-9-10-20(28)21(29)13-18/h3-13,15,23H,14H2,1-2H3,(H,30,32)(H,31,34)/t23-/m0/s1

Standard InChI Key:  RXBFWRNFMSCJTE-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: 549.84

Molecular Weight (Monoisotopic): 548.0673

AlogP: 6.76

#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: 12.64

CX Basic pKa:

CX LogP: 7.18

CX LogD: 7.18

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.23

References

1. Imramovský A, Vinsová J, Férriz JM, Dolezal R, Jampílek J, Kaustová J, Kunc F..  (2009)  New antituberculotics originated from salicylanilides with promising in vitro activity against atypical mycobacterial strains.,  17  (10): [PMID:19403314] [10.1016/j.bmc.2009.04.008]

2. 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