ID: ALA3356532

Max Phase: Preclinical

Molecular Formula: C25H22ClN3O2

Molecular Weight: 431.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C=C(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C25H22ClN3O2/c26-15-9-10-19-21(13-15)29-20-8-4-3-7-18(20)24(19)28-12-11-27-22-14-23(30)16-5-1-2-6-17(16)25(22)31/h1-2,5-6,9-10,13-14,27H,3-4,7-8,11-12H2,(H,28,29)

Standard InChI Key:  LPKPJMVPAYGIBN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 431.92

Molecular Weight (Monoisotopic): 431.1401

AlogP: 4.73

#Rotatable Bonds: 5

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.08

CX LogP: 4.13

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.28

References

1. Nepovimova E, Uliassi E, Korabecny J, Peña-Altamira LE, Samez S, Pesaresi A, Garcia GE, Bartolini M, Andrisano V, Bergamini C, Fato R, Lamba D, Roberti M, Kuca K, Monti B, Bolognesi ML..  (2014)  Multitarget drug design strategy: quinone-tacrine hybrids designed to block amyloid-β aggregation and to exert anticholinesterase and antioxidant effects.,  57  (20): [PMID:25259726] [10.1021/jm5010804]

Source

Source(1):

• Scientific Literature