ID: ALA1774312

Max Phase: Preclinical

Molecular Formula: C11H21N

Molecular Weight: 167.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1CCC2(CCCCC2)CC1

Standard InChI:  InChI=1S/C11H21N/c12-10-4-8-11(9-5-10)6-2-1-3-7-11/h10H,1-9,12H2

Standard InChI Key:  BAERJJQGHJOXHR-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: 167.30

Molecular Weight (Monoisotopic): 167.1674

AlogP: 2.84

#Rotatable Bonds: 0

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: 10.45

CX LogP: 2.63

CX LogD: -0.11

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.59

Np Likeness Score: 0.87

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]

2. Rey-Carrizo M, Torres E, Ma C, Barniol-Xicota M, Wang J, Wu Y, Naesens L, DeGrado WF, Lamb RA, Pinto LH, Vázquez S..  (2013)  3-Azatetracyclo[5.2.1.1(5,8).0(1,5)]undecane derivatives: from wild-type inhibitors of the M2 ion channel of influenza A virus to derivatives with potent activity against the V27A mutant.,  56  (22): [PMID:24237039] [10.1021/jm401340p]

Source

Source(1):

• Scientific Literature