ID: ALA4061974

Max Phase: Preclinical

Molecular Formula: C17H27N3

Molecular Weight: 273.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)N1CCC(C=C2C3CC4CC(C3)CC2C4)CC1

Standard InChI:  InChI=1S/C17H27N3/c18-17(19)20-3-1-11(2-4-20)10-16-14-6-12-5-13(8-14)9-15(16)7-12/h10-15H,1-9H2,(H3,18,19)/b16-10-

Standard InChI Key:  WKIFZWLFLOALTN-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: 273.42

Molecular Weight (Monoisotopic): 273.2205

AlogP: 2.97

#Rotatable Bonds: 1

Polar Surface Area: 53.11

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 12.16

CX LogP: 2.30

CX LogD: -0.11

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.44

Np Likeness Score: 0.14

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