ID: ALA4103150

Max Phase: Preclinical

Molecular Formula: C18H28N6O3

Molecular Weight: 376.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CC1CCCCC1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C18H28N6O3/c1-23(7-11-5-3-2-4-6-11)8-12-14(25)15(26)18(27-12)24-10-22-13-16(19)20-9-21-17(13)24/h9-12,14-15,18,25-26H,2-8H2,1H3,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1

Standard InChI Key:  RCXZRHNIFSTKKV-SCFUHWHPSA-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: 376.46

Molecular Weight (Monoisotopic): 376.2223

AlogP: 0.54

#Rotatable Bonds: 5

Polar Surface Area: 122.55

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.47

CX Basic pKa: 8.90

CX LogP: 0.73

CX LogD: -0.77

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: 0.34

References

1. Liu Q, Cai X, Yang D, Chen Y, Wang Y, Shao L, Wang MW..  (2017)  Cycloalkane analogues of sinefungin as EHMT1/2 inhibitors.,  25  (17): [PMID:28739157] [10.1016/j.bmc.2017.06.032]

Source

Source(1):

• Scientific Literature