ID: ALA4556415

Max Phase: Preclinical

Molecular Formula: C27H29ClN4O2

Molecular Weight: 477.01

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C)cc5)C4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C27H29ClN4O2/c1-18-4-6-19(7-5-18)15-29-20-8-10-31(16-20)21-9-11-32-17-24(30-27(32)12-21)22-13-23(28)26(34-3)14-25(22)33-2/h4-7,9,11-14,17,20,29H,8,10,15-16H2,1-3H3/t20-/m0/s1

Standard InChI Key:  UDTCXISQUPBPSU-FQEVSTJZSA-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: 477.01

Molecular Weight (Monoisotopic): 476.1979

AlogP: 5.35

#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: 9.10

CX LogP: 5.01

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.46

References

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

Source

Source(1):

• Patent Bioactivity Data