ID: ALA1774313

Max Phase: Preclinical

Molecular Formula: C11H19N

Molecular Weight: 165.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(N)C12CC3CC(CC1C3)C2

Standard InChI:  InChI=1S/C11H19N/c1-7(12)11-5-8-2-9(6-11)4-10(11)3-8/h7-10H,2-6,12H2,1H3

Standard InChI Key:  FXHSVMUTRZPZBF-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: 165.28

Molecular Weight (Monoisotopic): 165.1517

AlogP: 2.16

#Rotatable Bonds: 1

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.13

CX LogP: 1.77

CX LogD: -0.79

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.63

Np Likeness Score: 0.74

References

1. Duque MD, Ma C, Torres E, Wang J, Naesens L, Juárez-Jiménez J, Camps P, Luque FJ, DeGrado WF, Lamb RA, Pinto LH, Vázquez S..  (2011)  Exploring the size limit of templates for inhibitors of the M2 ion channel of influenza A virus.,  54  (8): [PMID:21466220] [10.1021/jm101334y]

Source

Source(1):

• Scientific Literature