ID: ALA4554238

Max Phase: Preclinical

Molecular Formula: C25H28ClN7O2

Molecular Weight: 494.00

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H28ClN7O2/c1-30(2)25-27-7-5-23(29-25)32-11-9-31(10-12-32)17-6-8-33-16-20(28-24(33)13-17)18-14-19(26)22(35-4)15-21(18)34-3/h5-8,13-16H,9-12H2,1-4H3

Standard InChI Key:  GVYCAYIYHUCDNG-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: 494.00

Molecular Weight (Monoisotopic): 493.1993

AlogP: 3.85

#Rotatable Bonds: 6

Polar Surface Area: 71.26

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.98

CX LogP: 4.39

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.53

References

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

Source

Source(1):

• Patent Bioactivity Data