ID: ALA4059787

Max Phase: Preclinical

Molecular Formula: C15H25NO

Molecular Weight: 235.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1(C2CCNCC2)C2CC3CC(C2)CC1C3

Standard InChI:  InChI=1S/C15H25NO/c17-15(12-1-3-16-4-2-12)13-6-10-5-11(8-13)9-14(15)7-10/h10-14,16-17H,1-9H2

Standard InChI Key:  MZHHATBECUAGMK-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: 235.37

Molecular Weight (Monoisotopic): 235.1936

AlogP: 2.17

#Rotatable Bonds: 1

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: 10.05

CX LogP: 1.69

CX LogD: -0.86

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: 0.95

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