ID: ALA4785064

Max Phase: Preclinical

Molecular Formula: C21H28N8O3

Molecular Weight: 440.51

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)cn1

Standard InChI:  InChI=1S/C21H28N8O3/c22-16-7-6-15(13-23-16)19-25-20(28-9-11-32-12-10-28)18-21(26-19)29(14-24-18)8-4-2-1-3-5-17(30)27-31/h6-7,13-14,31H,1-5,8-12H2,(H2,22,23)(H,27,30)

Standard InChI Key:  IXTBKGBJNGTKQS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 440.51

Molecular Weight (Monoisotopic): 440.2284

AlogP: 1.76

#Rotatable Bonds: 9

Polar Surface Area: 144.31

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: 6.48

CX LogP: 1.76

CX LogD: 1.75

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -1.03

References

1. Chen D,Soh CK,Goh WH,Wang H.  (2018)  Design, Synthesis, and Preclinical Evaluation of Fused Pyrimidine-Based Hydroxamates for the Treatment of Hepatocellular Carcinoma.,  61  (4.0): [PMID:29360358] [10.1021/acs.jmedchem.7b01465]

Source

Source(1):

• Scientific Literature