SID24804590

ID: ALA601543

Chembl Id: CHEMBL601543

PubChem CID: 90659911

Max Phase: Preclinical

Molecular Formula: C35H34N2O6S

Molecular Weight: 485.61

Molecule Type: Small molecule

Names and Identifiers

Synonyms: GNF-Pf-1947 | CHEMBL601543

Canonical SMILES:  CCN1/C(=C/C=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.CCOS(=O)(=O)[O-]

Standard InChI:  InChI=1S/C33H29N2O2.C2H6O4S/c1-3-34-28-22-26(24-12-7-5-8-13-24)18-20-30(28)36-32(34)16-11-17-33-35(4-2)29-23-27(19-21-31(29)37-33)25-14-9-6-10-15-25;1-2-6-7(3,4)5/h5-23H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

Standard InChI Key:  NSPWDHRUHGREHB-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 485.61

Molecular Weight (Monoisotopic): 485.2224

AlogP: 7.85

#Rotatable Bonds: 6

Polar Surface Area: 29.49

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -0.23

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays