ID: ALA4571462

Max Phase: Preclinical

Molecular Formula: C27H29ClN4O3

Molecular Weight: 493.01

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CN[C@H]2CCN(c3ccn4cc(-c5cc(Cl)c(OC)cc5OC)nc4c3)C2)cc1

Standard InChI:  InChI=1S/C27H29ClN4O3/c1-33-21-6-4-18(5-7-21)15-29-19-8-10-31(16-19)20-9-11-32-17-24(30-27(32)12-20)22-13-23(28)26(35-3)14-25(22)34-2/h4-7,9,11-14,17,19,29H,8,10,15-16H2,1-3H3/t19-/m0/s1

Standard InChI Key:  KUTBYCIBGUOQFV-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: 493.01

Molecular Weight (Monoisotopic): 492.1928

AlogP: 5.05

#Rotatable Bonds: 8

Polar Surface Area: 60.26

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.97

CX LogP: 4.34

CX LogD: 2.77

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.36

References

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

Source

Source(1):

• Patent Bioactivity Data