SID535768

ID: ALA3391964

PubChem CID: 118725120

Max Phase: Preclinical

Molecular Formula: C29H36F6N6O7S2

Molecular Weight: 460.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=c2/c3ccccc3n3c2cc(NC(=O)NCCC[N+](C)(C)C)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F

Standard InChI:  InChI=1S/C27H34N6O.2CHF3O3S/c1-30(2)21-14-12-20(13-15-21)18-23-22-10-7-8-11-24(22)32-25(23)19-26(31(32)3)29-27(34)28-16-9-17-33(4,5)6;2*2-1(3,4)8(5,6)7/h7-8,10-15,18-19H,9,16-17H2,1-6H3;2*(H,5,6,7)/b23-18-;;

Standard InChI Key:  IVUUVFOVOLGFFS-GWVWRDIQSA-N

Molfile:  

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M  CHG  4   5  -1  13  -1  19   1  23   1
M  END

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: 460.63

Molecular Weight (Monoisotopic): 460.2940

AlogP: 2.75

#Rotatable Bonds: 7

Polar Surface Area: 52.66

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.63

CX Basic pKa: 4.68

CX LogP: -4.03

CX LogD: -3.96

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -0.61

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays