ID: ALA4092431

Max Phase: Preclinical

Molecular Formula: C16H28ClNO

Molecular Weight: 249.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.OC1(CC2CCNCC2)C2CC3CC(C2)CC1C3

Standard InChI:  InChI=1S/C16H27NO.ClH/c18-16(10-11-1-3-17-4-2-11)14-6-12-5-13(8-14)9-15(16)7-12;/h11-15,17-18H,1-10H2;1H

Standard InChI Key:  LHKKPMQBCMCJIY-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: 249.40

Molecular Weight (Monoisotopic): 249.2093

AlogP: 2.56

#Rotatable Bonds: 2

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.36

CX LogP: 2.05

CX LogD: -0.72

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: 0.96

References

1. Barniol-Xicota M, Gazzarrini S, Torres E, Hu Y, Wang J, Naesens L, Moroni A, Vázquez S..  (2017)  Slow but Steady Wins the Race: Dissimilarities among New Dual Inhibitors of the Wild-Type and the V27A Mutant M2 Channels of Influenza A Virus.,  60  (9): [PMID:28418242] [10.1021/acs.jmedchem.6b01758]

Source

Source(1):

• Scientific Literature