ID: ALA2031570

Max Phase: Preclinical

Molecular Formula: C24H21F2N3O2S2

Molecular Weight: 485.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccsc1CCN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C24H21F2N3O2S2/c1-15-11-13-33-21(15)10-12-28-20(14-22(30)27-18-6-2-16(25)3-7-18)23(31)29(24(28)32)19-8-4-17(26)5-9-19/h2-9,11,13,20H,10,12,14H2,1H3,(H,27,30)

Standard InChI Key:  ZWUHCSBUQLUJPV-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

Properties

Molecular Weight: 485.58

Molecular Weight (Monoisotopic): 485.1043

AlogP: 4.91

#Rotatable Bonds: 7

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.32

CX Basic pKa:

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.90

References

1. Nagarajan S, Skoufias DA, Kozielski F, Pae AN..  (2012)  Receptor-ligand interaction-based virtual screening for novel Eg5/kinesin spindle protein inhibitors.,  55  (6): [PMID:22309208] [10.1021/jm201290v]

Source

Source(1):

• Scientific Literature