ID: ALA4529303

Max Phase: Preclinical

Molecular Formula: C24H28ClIN4O4

Molecular Weight: 598.87

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccn3c2I)cc1Cl

Standard InChI:  InChI=1S/C24H28ClIN4O4/c1-24(2,3)34-23(31)29-10-8-28(9-11-29)15-6-7-30-20(12-15)27-21(22(30)26)16-13-17(25)19(33-5)14-18(16)32-4/h6-7,12-14H,8-11H2,1-5H3

Standard InChI Key:  ALYBZGLGTFTBJI-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: 598.87

Molecular Weight (Monoisotopic): 598.0844

AlogP: 5.33

#Rotatable Bonds: 4

Polar Surface Area: 68.54

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.25

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.18

References

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

Source

Source(1):

• Patent Bioactivity Data