ID: ALA5281363

Max Phase: Preclinical

Molecular Formula: C27H23Cl4N7O

Molecular Weight: 603.34

Representations

Canonical SMILES:  Cc1nn(-c2ccc(Cl)cc2Cl)c(Oc2ccc(Cl)cc2Cl)c1C1N=C(N)NC(NCCc2ccccc2)=N1

Standard InChI:  InChI=1S/C27H23Cl4N7O/c1-15-23(24-34-26(32)36-27(35-24)33-12-11-16-5-3-2-4-6-16)25(39-22-10-8-18(29)14-20(22)31)38(37-15)21-9-7-17(28)13-19(21)30/h2-10,13-14,24H,11-12H2,1H3,(H4,32,33,34,35,36)

Standard InChI Key:  ZKSJMXRNKHMDPV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 603.34

Molecular Weight (Monoisotopic): 601.0718

AlogP: 6.69

#Rotatable Bonds: 7

Polar Surface Area: 101.85

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.86

CX LogP: 7.38

CX LogD: 5.89

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -0.79

References

1. Verma R, Verma SK, Rakesh KP, Girish YR, Ashrafizadeh M, Sharath Kumar KS, Rangappa KS..  (2021)  Pyrazole-based analogs as potential antibacterial agents against methicillin-resistance staphylococcus aureus (MRSA) and its SAR elucidation.,  212  [PMID:33395624] [10.1016/j.ejmech.2020.113134]

Source

Source(1):

• Scientific Literature