ID: ALA4582098

Max Phase: Preclinical

Molecular Formula: C25H26ClN5O2

Molecular Weight: 463.97

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5cccnc5)C4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C25H26ClN5O2/c1-32-23-12-24(33-2)21(26)11-20(23)22-16-31-9-6-19(10-25(31)29-22)30-8-5-18(15-30)28-14-17-4-3-7-27-13-17/h3-4,6-7,9-13,16,18,28H,5,8,14-15H2,1-2H3/t18-/m0/s1

Standard InChI Key:  OLKMVBVWCTXXAO-SFHVURJKSA-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: 463.97

Molecular Weight (Monoisotopic): 463.1775

AlogP: 4.44

#Rotatable Bonds: 7

Polar Surface Area: 63.92

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.62

CX LogP: 3.28

CX LogD: 2.03

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.62

References

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

Source

Source(1):

• Patent Bioactivity Data