ID: ALA4471096

Max Phase: Preclinical

Molecular Formula: C25H30N6O4S4

Molecular Weight: 606.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1cc(CNCCSSc2ccccc2[N+](=O)[O-])nc(CNCCSSc2ccccc2[N+](=O)[O-])c1

Standard InChI:  InChI=1S/C25H30N6O4S4/c1-29(2)21-15-19(17-26-11-13-36-38-24-9-5-3-7-22(24)30(32)33)28-20(16-21)18-27-12-14-37-39-25-10-6-4-8-23(25)31(34)35/h3-10,15-16,26-27H,11-14,17-18H2,1-2H3

Standard InChI Key:  CTPLYQNONJZCMZ-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: 606.82

Molecular Weight (Monoisotopic): 606.1211

AlogP: 6.02

#Rotatable Bonds: 17

Polar Surface Area: 126.47

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.28

CX LogP: 5.10

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.08

Np Likeness Score: -0.74

References

1. Radwan MO, Koga R, Hida T, Ejima T, Kanemaru Y, Tateishi H, Okamoto Y, Inoue JI, Fujita M, Otsuka M..  (2019)  Minimum structural requirements for inhibitors of the zinc finger protein TRAF6.,  29  (16): [PMID:31272791] [10.1016/j.bmcl.2019.06.050]

Source

Source(1):

• Scientific Literature