ID: ALA5287602

Max Phase: Preclinical

Molecular Formula: C22H30N6O

Molecular Weight: 394.52

Representations

Canonical SMILES:  Cc1n[nH]c2cc(N(CC3CCCC3)C(=O)NCCCn3cncc3C)ccc12

Standard InChI:  InChI=1S/C22H30N6O/c1-16-13-23-15-27(16)11-5-10-24-22(29)28(14-18-6-3-4-7-18)19-8-9-20-17(2)25-26-21(20)12-19/h8-9,12-13,15,18H,3-7,10-11,14H2,1-2H3,(H,24,29)(H,25,26)

Standard InChI Key:  XGQBWUPWPHJCNV-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: 4.17

#Rotatable Bonds: 7

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: 2.26

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -1.58

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