ID: ALA5189142

Max Phase: Preclinical

Molecular Formula: C22H30N8O7S

Molecular Weight: 550.60

Representations

Canonical SMILES:  Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CSCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C22H30N8O7S/c23-18-10(5-29(22(35)28-18)14-4-11(32)13(6-31)36-14)7-38-3-1-2-12-16(33)17(34)21(37-12)30-9-27-15-19(24)25-8-26-20(15)30/h5,8-9,11-14,16-17,21,31-34H,1-4,6-7H2,(H2,23,28,35)(H2,24,25,26)/t11-,12+,13+,14+,16+,17+,21+/m0/s1

Standard InChI Key:  VBHJTRJFKDJUNR-HJKWLTBHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 550.60

Molecular Weight (Monoisotopic): 550.1958

AlogP: -1.48

#Rotatable Bonds: 9

Polar Surface Area: 229.91

Molecular Species: NEUTRAL

HBA: 16

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.46

CX Basic pKa: 4.92

CX LogP: -2.24

CX LogD: -2.24

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: 0.76

References

1. Lamiable-Oulaidi F, Harijan RK, Shaffer KJ, Crump DR, Sun Y, Du Q, Gulab SA, Khan AA, Luxenburger A, Woolhouse AD, Sidoli S, Tyler PC, Schramm VL..  (2022)  Synthesis and Characterization of Transition-State Analogue Inhibitors against Human DNA Methyltransferase 1.,  65  (7.0): [PMID:35324190] [10.1021/acs.jmedchem.1c01869]

Source

Source(1):

• Scientific Literature