ID: ALA4457187

Max Phase: Preclinical

Molecular Formula: C18H21ClN4O3

Molecular Weight: 376.84

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2cn3cc(NCCN)c(OC)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C18H21ClN4O3/c1-24-15-7-16(25-2)12(19)6-11(15)13-9-23-10-14(21-5-4-20)17(26-3)8-18(23)22-13/h6-10,21H,4-5,20H2,1-3H3

Standard InChI Key:  RIIHQKJBNQOTEX-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: 376.84

Molecular Weight (Monoisotopic): 376.1302

AlogP: 3.05

#Rotatable Bonds: 7

Polar Surface Area: 83.04

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.62

CX LogP: 1.60

CX LogD: -0.57

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -1.16

References

1. Singh PK..  (2019)  Histone methyl transferases: A class of epigenetic opportunities to counter uncontrolled cell proliferation.,  166  [PMID:30735901] [10.1016/j.ejmech.2019.01.069]

2.  (2018)  Bicyclic compound and use thereof for inhibiting suv39h2, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data