ID: ALA4790231

Max Phase: Preclinical

Molecular Formula: C28H32N6

Molecular Weight: 452.61

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1cc([C@H](CCNC23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2nn[nH]c2n1

Standard InChI:  InChI=1S/C28H32N6/c29-24-19-23(25-26(31-24)33-34-32-25)22(20-7-3-1-4-8-20)11-18-30-28-15-12-27(13-16-28,14-17-28)21-9-5-2-6-10-21/h1-10,19,22,30H,11-18H2,(H3,29,31,32,33,34)/t22-,27?,28?/m1/s1

Standard InChI Key:  XBWRTBUYSVKILQ-BQEUZBSESA-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: 452.61

Molecular Weight (Monoisotopic): 452.2688

AlogP: 5.09

#Rotatable Bonds: 7

Polar Surface Area: 92.51

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.31

CX Basic pKa: 10.80

CX LogP: 3.67

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -0.22

References

1. Shaw SA,Vokits BP,Dilger AK,Viet A,Clark CG,Abell LM,Locke GA,Duke G,Kopcho LM,Dongre A,Gao J,Krishnakumar A,Jusuf S,Khan J,Spronk SA,Basso MD,Zhao L,Cantor GH,Onorato JM,Wexler RR,Duclos F,Kick EK.  (2020)  Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.,  28  (22): [PMID:33007547] [10.1016/j.bmc.2020.115723]

2. 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