ID: ALA4859470

Max Phase: Preclinical

Molecular Formula: C21H24N8

Molecular Weight: 388.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1cc(Cc2ccn(Cc3cccc(C4CCNCC4)c3)n2)c2nn[nH]c2n1

Standard InChI:  InChI=1S/C21H24N8/c22-19-12-17(20-21(24-19)26-28-25-20)11-18-6-9-29(27-18)13-14-2-1-3-16(10-14)15-4-7-23-8-5-15/h1-3,6,9-10,12,15,23H,4-5,7-8,11,13H2,(H3,22,24,25,26,28)

Standard InChI Key:  GTNPNVTWXDESRL-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: 388.48

Molecular Weight (Monoisotopic): 388.2124

AlogP: 2.24

#Rotatable Bonds: 5

Polar Surface Area: 110.33

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.34

CX Basic pKa: 10.07

CX LogP: 0.91

CX LogD: 0.06

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.85

References

1. Hu CH, Neissel Valente MW, Halpern OS, Jusuf S, Khan JA, Locke GA, Duke GJ, Liu X, Duclos FJ, Wexler RR, Kick EK, Smallheer JM..  (2021)  Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).,  42  [PMID:33811992] [10.1016/j.bmcl.2021.128010]

Source

Source(1):

• Scientific Literature