ID: ALA5204803

Max Phase: Preclinical

Molecular Formula: C17H13ClN4O5S2

Molecular Weight: 452.90

Representations

Canonical SMILES:  Cc1cs/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2Cl)n1-c1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C17H13ClN4O5S2/c1-10-9-28-17(21(10)11-2-5-13(6-3-11)29(19,26)27)20-16(23)14-7-4-12(22(24)25)8-15(14)18/h2-9H,1H3,(H2,19,26,27)/b20-17-

Standard InChI Key:  RSAGPRLVSMRHGK-JZJYNLBNSA-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: 452.90

Molecular Weight (Monoisotopic): 452.0016

AlogP: 2.80

#Rotatable Bonds: 4

Polar Surface Area: 137.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.27

CX Basic pKa:

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -2.34

References

1. Yang W, Feng Q, Peng Z, Wang G..  (2022)  An overview on the synthetic urease inhibitors with structure-activity relationship and molecular docking.,  234  [PMID:35305460] [10.1016/j.ejmech.2022.114273]

Source

Source(1):

• Scientific Literature