ID: ALA4526034

Max Phase: Preclinical

Molecular Formula: C26H28ClN5O2

Molecular Weight: 478.00

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](Nc5ccccn5)CC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C26H28ClN5O2/c1-33-23-15-24(34-2)21(27)14-20(23)22-16-32-12-10-19(13-26(32)31-22)29-17-6-8-18(9-7-17)30-25-5-3-4-11-28-25/h3-5,10-18,29H,6-9H2,1-2H3,(H,28,30)/t17-,18-

Standard InChI Key:  HNDYVDWPDUHAHU-IYARVYRRSA-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: 478.00

Molecular Weight (Monoisotopic): 477.1932

AlogP: 5.90

#Rotatable Bonds: 7

Polar Surface Area: 72.71

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.63

CX LogP: 4.31

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.39

References

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

Source

Source(1):

• Patent Bioactivity Data