ID: ALA2031565

Max Phase: Preclinical

Molecular Formula: C15H14BrNO3S

Molecular Weight: 368.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1c(NC(=O)c2ccccc2Br)sc(C)c1C

Standard InChI:  InChI=1S/C15H14BrNO3S/c1-8-9(2)21-14(12(8)15(19)20-3)17-13(18)10-6-4-5-7-11(10)16/h4-7H,1-3H3,(H,17,18)

Standard InChI Key:  JVFFZJFJZWEEJB-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: 368.25

Molecular Weight (Monoisotopic): 366.9878

AlogP: 4.17

#Rotatable Bonds: 3

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.59

CX LogD: 5.59

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -1.80

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