ID: ALA4558602

Max Phase: Preclinical

Molecular Formula: C12H15N13

Molecular Weight: 341.34

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)Nc1nnn(Cc2ccccc2Cn2nnc(C(=N)N)n2)n1

Standard InChI:  InChI=1S/C12H15N13/c13-9(14)10-18-22-24(20-10)5-7-3-1-2-4-8(7)6-25-21-12(19-23-25)17-11(15)16/h1-4H,5-6H2,(H3,13,14)(H4,15,16,17,21)

Standard InChI Key:  UXCCWMRKZAVZGU-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: 341.34

Molecular Weight (Monoisotopic): 341.1573

AlogP: -1.65

#Rotatable Bonds: 6

Polar Surface Area: 198.97

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.66

CX LogP: 0.73

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.26

Np Likeness Score: -1.19

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