N2,N7-dicyclohexyl-9-(hydroxyimino)-9H-fluorene-2,7-disulfonamide

ID: ALA5280101

Chembl Id: CHEMBL5280101

Max Phase: Preclinical

Molecular Formula: C25H31N3O5S2

Molecular Weight: 517.67

Names and Identifiers

Canonical SMILES:  O=S(=O)(NC1CCCCC1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC3CCCCC3)ccc1-2

Standard InChI:  InChI=1S/C25H31N3O5S2/c29-26-25-23-15-19(34(30,31)27-17-7-3-1-4-8-17)11-13-21(23)22-14-12-20(16-24(22)25)35(32,33)28-18-9-5-2-6-10-18/h11-18,27-29H,1-10H2

Standard InChI Key:  JLCFMMIWBSZOIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280101

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 517.67

Molecular Weight (Monoisotopic): 517.1705

AlogP: 4.12

#Rotatable Bonds: 6

Polar Surface Area: 124.93

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.39

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 2.09

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.71

References

1. Yin L, Liu P, Jin Y, Ning Z, Yang Y, Gao H..  (2022)  Ferroptosis-related small-molecule compounds in cancer therapy: Strategies and applications.,  244  [PMID:36332549] [10.1016/j.ejmech.2022.114861]

Source

Source(1):

• Scientific Literature