ID: ALA4463193

Max Phase: Preclinical

Molecular Formula: C15H15N9S

Molecular Weight: 353.42

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc(N2CCN(c3ncnc4c3Sc3nnnn3N4)CC2)cc1

Standard InChI:  InChI=1S/C15H15N9S/c1-2-4-11(5-3-1)22-6-8-23(9-7-22)14-12-13(16-10-17-14)19-24-15(25-12)18-20-21-24/h1-5,10H,6-9H2,(H,16,17,19)

Standard InChI Key:  DSXHOKAAQFKHQW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 353.42

Molecular Weight (Monoisotopic): 353.1171

AlogP: 1.13

#Rotatable Bonds: 2

Polar Surface Area: 87.89

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.69

CX Basic pKa: 4.94

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -1.62

References

1. Gao F, Xiao J, Huang G..  (2019)  Current scenario of tetrazole hybrids for antibacterial activity.,  184  [PMID:31605865] [10.1016/j.ejmech.2019.111744]

Source

Source(1):

• Scientific Literature