ID: ALA4577574

Max Phase: Preclinical

Molecular Formula: C34H33F2N9O

Molecular Weight: 621.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)c1nc(-c2cn(-c3ccc(-c4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)o4)cc3)nn2)nc(N(CC)CC)n1

Standard InChI:  InChI=1S/C34H33F2N9O/c1-5-43(6-2)33-38-31(39-34(40-33)44(7-3)8-4)28-21-45(42-41-28)27-19-13-24(14-20-27)32-37-29(22-9-15-25(35)16-10-22)30(46-32)23-11-17-26(36)18-12-23/h9-21H,5-8H2,1-4H3

Standard InChI Key:  MIGGJCJYGRYKGY-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: 621.70

Molecular Weight (Monoisotopic): 621.2776

AlogP: 7.08

#Rotatable Bonds: 11

Polar Surface Area: 101.89

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.17

CX LogP: 9.01

CX LogD: 9.01

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: -1.27

References

1. Patil PC, Tan J, Demuth DR, Luzzio FA..  (2019)  'Second-generation' 1,2,3-triazole-based inhibitors of Porphyromonas gingivalis adherence to oral streptococci and biofilm formation.,  10  (2): [PMID:30881614] [10.1039/C8MD00405F]

Source

Source(1):

• Scientific Literature