ID: ALA4074389

Max Phase: Preclinical

Molecular Formula: C16H27N3

Molecular Weight: 261.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)N1CCC(C23CC4CC(CC(C4)C2)C3)CC1

Standard InChI:  InChI=1S/C16H27N3/c17-15(18)19-3-1-14(2-4-19)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-14H,1-10H2,(H3,17,18)

Standard InChI Key:  SSQDLYPIWFQMPM-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: 261.41

Molecular Weight (Monoisotopic): 261.2205

AlogP: 2.81

#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: 12.34

CX LogP: 2.28

CX LogD: -0.14

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: 0.27

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