ID: ALA5081502

Max Phase: Preclinical

Molecular Formula: C31H39N7O3

Molecular Weight: 557.70

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N(C(=O)NCc2ccc3[nH]cnc3c2)C2CCN(C)CC2)ccc1OCCCCc1ccnc(N)c1

Standard InChI:  InChI=1S/C31H39N7O3/c1-37-14-11-24(12-15-37)38(31(39)34-20-23-6-8-26-27(17-23)36-21-35-26)25-7-9-28(29(19-25)40-2)41-16-4-3-5-22-10-13-33-30(32)18-22/h6-10,13,17-19,21,24H,3-5,11-12,14-16,20H2,1-2H3,(H2,32,33)(H,34,39)(H,35,36)

Standard InChI Key:  RAVPTEGGRHPKOR-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: 557.70

Molecular Weight (Monoisotopic): 557.3114

AlogP: 4.76

#Rotatable Bonds: 11

Polar Surface Area: 121.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.22

CX Basic pKa: 8.28

CX LogP: 3.14

CX LogD: 1.86

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -0.74

References

1. Van Manh N, Hoang VH, Ngo VTH, Ann J, Jang TH, Ha JH, Song JY, Ha HJ, Kim H, Kim YH, Lee J, Lee J..  (2021)  Discovery of highly potent human glutaminyl cyclase (QC) inhibitors as anti-Alzheimer's agents by the combination of pharmacophore-based and structure-based design.,  226  [PMID:34536669] [10.1016/j.ejmech.2021.113819]

Source

Source(1):

• Scientific Literature