ID: ALA4100170

Max Phase: Preclinical

Molecular Formula: C16H27N

Molecular Weight: 233.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  C1CC(CC2C3CC4CC(C3)CC2C4)CCN1

Standard InChI:  InChI=1S/C16H27N/c1-3-17-4-2-11(1)10-16-14-6-12-5-13(8-14)9-15(16)7-12/h11-17H,1-10H2

Standard InChI Key:  HHSYJAHAWRAHAF-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: 233.40

Molecular Weight (Monoisotopic): 233.2143

AlogP: 3.45

#Rotatable Bonds: 2

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.36

CX LogP: 3.21

CX LogD: 0.44

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: 0.28

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