ID: ALA4073320

Max Phase: Preclinical

Molecular Formula: C16H25N

Molecular Weight: 231.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  C(=C1C2CC3CC(C2)CC1C3)C1CCNCC1

Standard InChI:  InChI=1S/C16H25N/c1-3-17-4-2-11(1)10-16-14-6-12-5-13(8-14)9-15(16)7-12/h10-15,17H,1-9H2/b16-10-

Standard InChI Key:  NEHITFGLBHIPJC-YBEGLDIGSA-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: 231.38

Molecular Weight (Monoisotopic): 231.1987

AlogP: 3.37

#Rotatable Bonds: 1

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: 10.38

CX LogP: 2.81

CX LogD: 0.01

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: 0.45

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