ID: ALA4581193

Max Phase: Preclinical

Molecular Formula: C25H23ClN6O2

Molecular Weight: 474.95

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccc(C#N)cn5)CC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C25H23ClN6O2/c1-33-22-13-23(34-2)20(26)12-19(22)21-16-32-6-5-18(11-25(32)29-21)30-7-9-31(10-8-30)24-4-3-17(14-27)15-28-24/h3-6,11-13,15-16H,7-10H2,1-2H3

Standard InChI Key:  FVRUBTFEDSQTKH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 474.95

Molecular Weight (Monoisotopic): 474.1571

AlogP: 4.27

#Rotatable Bonds: 5

Polar Surface Area: 78.92

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.26

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.92

References

1.  (2018)  Bicyclic compound and use thereof for inhibiting suv39h2, 

Source

Source(1):

• Patent Bioactivity Data