ID: ALA434025

Max Phase: Preclinical

Molecular Formula: C24H24Cl2N4O4

Molecular Weight: 503.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCOCCOCCNC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cc2cc(Cl)ccc2[nH]1

Standard InChI:  InChI=1S/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)

Standard InChI Key:  MWWXABBBAPKJDX-UHFFFAOYSA-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: 503.39

Molecular Weight (Monoisotopic): 502.1175

AlogP: 4.15

#Rotatable Bonds: 11

Polar Surface Area: 108.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.79

CX Basic pKa:

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.89

References

1. Erlanson DA, McDowell RS, O'Brien T..  (2004)  Fragment-based drug discovery.,  47  (14): [PMID:15214773] [10.1021/jm040031v]

2. Parmenopoulou V, Kantsadi AL, Tsirkone VG, Chatzileontiadou DS, Manta S, Zographos SE, Molfeta C, Archontis G, Agius L, Hayes JM, Leonidas DD, Komiotis D..  (2014)  Structure based inhibitor design targeting glycogen phosphorylase B. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-β-d-glucopyranosylamines.,  22  (17): [PMID:25092521] [10.1016/j.bmc.2014.06.058]

Source

Source(1):

• Scientific Literature