ID: ALA4581530

Max Phase: Preclinical

Molecular Formula: C26H27ClN4O2

Molecular Weight: 462.98

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccccc5)C4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C26H27ClN4O2/c1-32-24-14-25(33-2)22(27)13-21(24)23-17-31-11-9-20(12-26(31)29-23)30-10-8-19(16-30)28-15-18-6-4-3-5-7-18/h3-7,9,11-14,17,19,28H,8,10,15-16H2,1-2H3/t19-/m0/s1

Standard InChI Key:  SMSKDDGAXMYZME-IBGZPJMESA-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: 462.98

Molecular Weight (Monoisotopic): 462.1823

AlogP: 5.04

#Rotatable Bonds: 7

Polar Surface Area: 51.03

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.06

CX LogP: 4.50

CX LogD: 2.84

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.43

References

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

Source

Source(1):

• Patent Bioactivity Data