SID51089634

ID: ALA1532148

Chembl Id: CHEMBL1532148

PubChem CID: 24892464

Max Phase: Preclinical

Molecular Formula: C28H31F3N4O3S

Molecular Weight: 446.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCSc1cc(-c2nc3cnccn3c2NCc2ccccc2)ccc1OC.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C26H30N4OS.C2HF3O2/c1-3-4-5-9-16-32-23-17-21(12-13-22(23)31-2)25-26(28-18-20-10-7-6-8-11-20)30-15-14-27-19-24(30)29-25;3-2(4,5)1(6)7/h6-8,10-15,17,19,28H,3-5,9,16,18H2,1-2H3;(H,6,7)

Standard InChI Key:  QAYRWDHZKXRQFA-UHFFFAOYSA-N

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: 446.62

Molecular Weight (Monoisotopic): 446.2140

AlogP: 6.69

#Rotatable Bonds: 11

Polar Surface Area: 51.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.62

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.21

Np Likeness Score: -1.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays