ID: ALA4104425

Max Phase: Preclinical

Molecular Formula: C23H37N5O2

Molecular Weight: 415.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2nc(NCCCCC(C)C)nc(NC3CCN(C)CC3)c2cc1OC

Standard InChI:  InChI=1S/C23H37N5O2/c1-16(2)8-6-7-11-24-23-26-19-15-21(30-5)20(29-4)14-18(19)22(27-23)25-17-9-12-28(3)13-10-17/h14-17H,6-13H2,1-5H3,(H2,24,25,26,27)

Standard InChI Key:  PZFSXMLFZTZWAI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 415.58

Molecular Weight (Monoisotopic): 415.2947

AlogP: 4.39

#Rotatable Bonds: 10

Polar Surface Area: 71.54

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.77

CX LogP: 3.86

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -0.72

References

1. Xiong Y, Li F, Babault N, Wu H, Dong A, Zeng H, Chen X, Arrowsmith CH, Brown PJ, Liu J, Vedadi M, Jin J..  (2017)  Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.,  25  (16): [PMID:28662962] [10.1016/j.bmc.2017.06.021]

Source

Source(1):

• Scientific Literature