ID: ALA4095823

Max Phase: Preclinical

Molecular Formula: C17H26N6O3

Molecular Weight: 362.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC2CCCC2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C17H26N6O3/c18-10(5-9-3-1-2-4-9)6-11-13(24)14(25)17(26-11)23-8-22-12-15(19)20-7-21-16(12)23/h7-11,13-14,17,24-25H,1-6,18H2,(H2,19,20,21)/t10-,11-,13-,14-,17-/m1/s1

Standard InChI Key:  CXQUQMCSPKYDHP-RSUGUSAISA-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: 362.43

Molecular Weight (Monoisotopic): 362.2066

AlogP: 0.33

#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: -0.04

CX LogD: -2.55

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: 0.99

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