ID: ALA4212351

Max Phase: Preclinical

Molecular Formula: C19H33F3N4O2

Molecular Weight: 292.47

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H32N4.C2HF3O2/c1-15-7-13-8-16(2,10-15)12-17(9-13,11-15)21-6-4-3-5-20-14(18)19;3-2(4,5)1(6)7/h13,21H,3-12H2,1-2H3,(H4,18,19,20);(H,6,7)

Standard InChI Key:  BUHVPNMOKXVAPL-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: 292.47

Molecular Weight (Monoisotopic): 292.2627

AlogP: 2.38

#Rotatable Bonds: 6

Polar Surface Area: 76.43

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.58

CX LogP: 1.89

CX LogD: -3.53

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.40

Np Likeness Score: 0.32

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