ID: ALA4579974

Max Phase: Preclinical

Molecular Formula: C28H32ClN7O2

Molecular Weight: 534.06

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CCCCC6)n5)CC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C28H32ClN7O2/c1-37-24-18-25(38-2)22(29)17-21(24)23-19-36-11-7-20(16-27(36)31-23)33-12-14-34(15-13-33)26-6-8-30-28(32-26)35-9-4-3-5-10-35/h6-8,11,16-19H,3-5,9-10,12-15H2,1-2H3

Standard InChI Key:  GQOFGDVSICBBPN-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: 534.06

Molecular Weight (Monoisotopic): 533.2306

AlogP: 4.78

#Rotatable Bonds: 6

Polar Surface Area: 71.26

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.91

CX LogP: 5.24

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.56

References

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

Source

Source(1):

• Patent Bioactivity Data