ID: ALA4093389

Max Phase: Preclinical

Molecular Formula: C19H30N6O3

Molecular Weight: 390.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CCC2CCCCC2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C19H30N6O3/c20-12(7-6-11-4-2-1-3-5-11)8-13-15(26)16(27)19(28-13)25-10-24-14-17(21)22-9-23-18(14)25/h9-13,15-16,19,26-27H,1-8,20H2,(H2,21,22,23)/t12-,13-,15-,16-,19-/m1/s1

Standard InChI Key:  WVZVRJWAWUGTBW-BYMDKACISA-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: 390.49

Molecular Weight (Monoisotopic): 390.2379

AlogP: 1.11

#Rotatable Bonds: 6

Polar Surface Area: 145.33

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.48

CX Basic pKa: 10.07

CX LogP: 0.85

CX LogD: -1.67

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: 1.00

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