ID: ALA5282127

Max Phase: Preclinical

Molecular Formula: C22H30N6O

Molecular Weight: 394.52

Representations

Canonical SMILES:  Cc1n[nH]c2cc(N(C(=O)NCCCn3cncc3C)C3CCCCC3)ccc12

Standard InChI:  InChI=1S/C22H30N6O/c1-16-14-23-15-27(16)12-6-11-24-22(29)28(18-7-4-3-5-8-18)19-9-10-20-17(2)25-26-21(20)13-19/h9-10,13-15,18H,3-8,11-12H2,1-2H3,(H,24,29)(H,25,26)

Standard InChI Key:  DWKOIVNSZJZOOM-UHFFFAOYSA-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: 394.52

Molecular Weight (Monoisotopic): 394.2481

AlogP: 4.32

#Rotatable Bonds: 6

Polar Surface Area: 78.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.33

CX LogP: 2.39

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.55

References

1. Van Manh N, Hoang VH, Ngo VTH, Kang S, Jeong JJ, Ha HJ, Kim H, Kim YH, Ann J, Lee J..  (2022)  Discovery of potent indazole-based human glutaminyl cyclase (QC) inhibitors as Anti-Alzheimer's disease agents.,  244  [PMID:36265279] [10.1016/j.ejmech.2022.114837]

Source

Source(1):

• Scientific Literature