ID: ALA4557658

Max Phase: Preclinical

Molecular Formula: C24H26ClN5O5S

Molecular Weight: 532.02

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(OC4CCN(S(=O)(=O)c5nccn5C)CC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C24H26ClN5O5S/c1-28-11-7-26-24(28)36(31,32)30-9-5-16(6-10-30)35-17-4-8-29-15-20(27-23(29)12-17)18-13-19(25)22(34-3)14-21(18)33-2/h4,7-8,11-16H,5-6,9-10H2,1-3H3

Standard InChI Key:  GBWJBHHGTFITJG-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: 532.02

Molecular Weight (Monoisotopic): 531.1343

AlogP: 3.64

#Rotatable Bonds: 7

Polar Surface Area: 100.19

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.97

CX LogP: 2.58

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.39

References

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

Source

Source(1):

• Patent Bioactivity Data