ID: ALA4085649

Max Phase: Preclinical

Molecular Formula: C16H24N6O3

Molecular Weight: 348.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC2CCC2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H24N6O3/c17-9(4-8-2-1-3-8)5-10-12(23)13(24)16(25-10)22-7-21-11-14(18)19-6-20-15(11)22/h6-10,12-13,16,23-24H,1-5,17H2,(H2,18,19,20)/t9-,10-,12-,13-,16-/m1/s1

Standard InChI Key:  YSZDHMTXZIMIIL-ZGOQAQPGSA-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: 348.41

Molecular Weight (Monoisotopic): 348.1910

AlogP: -0.06

#Rotatable Bonds: 5

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: -0.49

CX LogD: -3.00

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: 1.05

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