ID: ALA2324178

Max Phase: Preclinical

Molecular Formula: C17H24N2

Molecular Weight: 256.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1

Standard InChI:  InChI=1S/C17H24N2/c18-16-3-1-12(2-4-16)11-19-17-8-13-5-14(9-17)7-15(6-13)10-17/h1-4,13-15,19H,5-11,18H2

Standard InChI Key:  MSTXVBXQVWSQPA-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: 256.39

Molecular Weight (Monoisotopic): 256.1939

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 38.05

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.14

CX LogP: 2.79

CX LogD: 0.18

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -0.50

References

1. Wang J, Ma C, Wang J, Jo H, Canturk B, Fiorin G, Pinto LH, Lamb RA, Klein ML, DeGrado WF..  (2013)  Discovery of novel dual inhibitors of the wild-type and the most prevalent drug-resistant mutant, S31N, of the M2 proton channel from influenza A virus.,  56  (7): [PMID:23437766] [10.1021/jm301538e]

2. Kadernani YE, Zindo FT, Kapp E, Malan SF, Joubert J.  (2014)  Adamantane amine derivatives as dual acting NMDA receptor and voltage-gated calcium channel inhibitors for neuroprotection,  5  (11): [10.1039/C4MD00244J]

Source

Source(1):

• Scientific Literature