ID: ALA4445766

Max Phase: Preclinical

Molecular Formula: C33H34N8O4S

Molecular Weight: 638.75

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1ccc(/C=N/NC(=O)Cn2c3ccccc3c3nnc(SCC(=O)CN/N=C/Cc4ccc(OCC)cc4)nc32)cc1

Standard InChI:  InChI=1S/C33H34N8O4S/c1-3-44-26-13-9-23(10-14-26)17-18-34-35-20-25(42)22-46-33-37-32-31(39-40-33)28-7-5-6-8-29(28)41(32)21-30(43)38-36-19-24-11-15-27(16-12-24)45-4-2/h5-16,18-19,35H,3-4,17,20-22H2,1-2H3,(H,38,43)/b34-18+,36-19+

Standard InChI Key:  AHNOKWFRJSAUKD-KFFYWHIPSA-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: 638.75

Molecular Weight (Monoisotopic): 638.2424

AlogP: 4.41

#Rotatable Bonds: 16

Polar Surface Area: 144.98

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.66

CX Basic pKa: 3.45

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: -1.42

References

1. Liu H, Long S, Rakesh KP, Zha GF..  (2020)  Structure-activity relationships (SAR) of triazine derivatives: Promising antimicrobial agents.,  185  [PMID:31675510] [10.1016/j.ejmech.2019.111804]

Source

Source(1):

• Scientific Literature