ID: ALA5198516

Max Phase: Preclinical

Molecular Formula: C34H42N4O3

Molecular Weight: 554.74

Representations

Canonical SMILES:  CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)Nc4ccccc4)ccc3n2CCC(C)C)cc1

Standard InChI:  InChI=1S/C34H42N4O3/c1-4-5-6-7-11-21-35-34(40)41-29-17-14-26(15-18-29)23-32-37-30-24-27(33(39)36-28-12-9-8-10-13-28)16-19-31(30)38(32)22-20-25(2)3/h8-10,12-19,24-25H,4-7,11,20-23H2,1-3H3,(H,35,40)(H,36,39)

Standard InChI Key:  NJGDBYQVHKTKOH-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: 554.74

Molecular Weight (Monoisotopic): 554.3257

AlogP: 7.98

#Rotatable Bonds: 14

Polar Surface Area: 85.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 4.45

CX LogP: 8.30

CX LogD: 8.30

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -1.21

References

1. Spatz P, Zimmermann T, Steinmüller S, Hofmann J, Maurice T, Decker M..  (2022)  Novel benzimidazole-based pseudo-irreversible butyrylcholinesterase inhibitors with neuroprotective activity in an Alzheimer's disease mouse model.,  13  (8.0): [PMID:36092149] [10.1039/d2md00087c]

Source

Source(1):

• Scientific Literature