ID: ALA4064734

Max Phase: Preclinical

Molecular Formula: C17H29N

Molecular Weight: 247.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1CCC(C2C3CC4CC(C3)CC2C4)CC1

Standard InChI:  InChI=1S/C17H29N/c1-2-18-5-3-14(4-6-18)17-15-8-12-7-13(10-15)11-16(17)9-12/h12-17H,2-11H2,1H3

Standard InChI Key:  WURAPFQIMACEIN-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: 247.43

Molecular Weight (Monoisotopic): 247.2300

AlogP: 3.79

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.27

CX LogP: 3.51

CX LogD: 1.64

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -0.08

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