ID: ALA4079824

Max Phase: Preclinical

Molecular Formula: C20H32N6O3

Molecular Weight: 404.52

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H32N6O3/c1-2-8-25(9-13-6-4-3-5-7-13)10-14-16(27)17(28)20(29-14)26-12-24-15-18(21)22-11-23-19(15)26/h11-14,16-17,20,27-28H,2-10H2,1H3,(H2,21,22,23)/t14-,16-,17-,20-/m1/s1

Standard InChI Key:  DUISGWKZUAHDOI-WVSUBDOOSA-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: 404.52

Molecular Weight (Monoisotopic): 404.2536

AlogP: 1.32

#Rotatable Bonds: 7

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: 9.47

CX LogP: 1.61

CX LogD: -0.44

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: 0.15

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