ID: ALA4541772

Max Phase: Preclinical

Molecular Formula: C24H24ClN5O2

Molecular Weight: 449.94

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cccnc5)CC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C24H24ClN5O2/c1-31-22-14-23(32-2)20(25)13-19(22)21-16-30-7-5-17(12-24(30)27-21)28-8-10-29(11-9-28)18-4-3-6-26-15-18/h3-7,12-16H,8-11H2,1-2H3

Standard InChI Key:  XCTQPTNXGCSASB-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: 449.94

Molecular Weight (Monoisotopic): 449.1619

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.74

CX LogP: 3.71

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.44

References

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

Source

Source(1):

• Patent Bioactivity Data