ID: ALA2413146

Max Phase: Preclinical

Molecular Formula: C25H22BrCl2FN4O

Molecular Weight: 564.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1nc2cccc(Br)n2c1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C25H22BrCl2FN4O/c1-31(2)12-13-32(15-16-6-11-19(27)20(28)14-16)25(34)23-24(17-7-9-18(29)10-8-17)33-21(26)4-3-5-22(33)30-23/h3-11,14H,12-13,15H2,1-2H3

Standard InChI Key:  ZATPRXWLTXOXAQ-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: 564.29

Molecular Weight (Monoisotopic): 562.0338

AlogP: 6.41

#Rotatable Bonds: 7

Polar Surface Area: 40.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.46

CX LogP: 5.57

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: -1.74

References

1. Hirayama T, Okaniwa M, Imada T, Ohashi A, Ohori M, Iwai K, Mori K, Kawamoto T, Yokota A, Tanaka T, Ishikawa T..  (2013)  Synthetic studies of centromere-associated protein-E (CENP-E) inhibitors: 1.Exploration of fused bicyclic core scaffolds using electrostatic potential map.,  21  (17): [PMID:23816042] [10.1016/j.bmc.2013.05.067]

Source

Source(1):

• Scientific Literature