ID: ALA4215205

Max Phase: Preclinical

Molecular Formula: C23H41F3N2O2

Molecular Weight: 320.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC12CC3CC(C)(C1)CC(NCCCCCCCCCN)(C3)C2.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C21H40N2.C2HF3O2/c1-19-12-18-13-20(2,15-19)17-21(14-18,16-19)23-11-9-7-5-3-4-6-8-10-22;3-2(4,5)1(6)7/h18,23H,3-17,22H2,1-2H3;(H,6,7)

Standard InChI Key:  YLKZQZHYPAOWGZ-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: 320.57

Molecular Weight (Monoisotopic): 320.3191

AlogP: 5.01

#Rotatable Bonds: 10

Polar Surface Area: 38.05

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 11.22

CX LogP: 4.50

CX LogD: -1.23

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: 0.06

References

1. Kumamoto T, Nakajima M, Uga R, Ihayazaka N, Kashihara H, Katakawa K, Ishikawa T, Saiki R, Nishimura K, Igarashi K..  (2018)  Design, synthesis, and evaluation of polyamine-memantine hybrids as NMDA channel blockers.,  26  (3): [PMID:29277306] [10.1016/j.bmc.2017.12.021]

Source

Source(1):

• Scientific Literature