ID: ALA2031569

Max Phase: Preclinical

Molecular Formula: C24H23N3O3S2

Molecular Weight: 465.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(CCc3cccs3)C2=S)cc1

Standard InChI:  InChI=1S/C24H23N3O3S2/c1-30-19-11-9-18(10-12-19)27-23(29)21(16-22(28)25-17-6-3-2-4-7-17)26(24(27)31)14-13-20-8-5-15-32-20/h2-12,15,21H,13-14,16H2,1H3,(H,25,28)

Standard InChI Key:  RVOKAOHRJYWLAI-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: 465.60

Molecular Weight (Monoisotopic): 465.1181

AlogP: 4.33

#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: 11.33

CX Basic pKa:

CX LogP: 4.67

CX LogD: 4.67

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.89

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