ID: ALA2031571

Max Phase: Preclinical

Molecular Formula: C25H25N3O3S2

Molecular Weight: 479.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2CCc2sccc2C)cc1

Standard InChI:  InChI=1S/C25H25N3O3S2/c1-17-13-15-33-22(17)12-14-27-21(16-23(29)26-18-8-10-20(31-2)11-9-18)24(30)28(25(27)32)19-6-4-3-5-7-19/h3-11,13,15,21H,12,14,16H2,1-2H3,(H,26,29)

Standard InChI Key:  RAUXWIIKWQJDHN-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: 479.63

Molecular Weight (Monoisotopic): 479.1337

AlogP: 4.64

#Rotatable Bonds: 8

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.32

CX Basic pKa:

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.72

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