ID: ALA4583709

Max Phase: Preclinical

Molecular Formula: C28H31ClN4O2

Molecular Weight: 491.04

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](NCc5ccccc5)CC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C28H31ClN4O2/c1-34-26-16-27(35-2)24(29)15-23(26)25-18-33-13-12-22(14-28(33)32-25)31-21-10-8-20(9-11-21)30-17-19-6-4-3-5-7-19/h3-7,12-16,18,20-21,30-31H,8-11,17H2,1-2H3/t20-,21-

Standard InChI Key:  URILUYMNPMYUER-MEMLXQNLSA-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: 491.04

Molecular Weight (Monoisotopic): 490.2136

AlogP: 6.18

#Rotatable Bonds: 8

Polar Surface Area: 59.82

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.82

CX LogP: 5.02

CX LogD: 2.65

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.16

References

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

Source

Source(1):

• Patent Bioactivity Data