ID: ALA1774321

Max Phase: Preclinical

Molecular Formula: C16H20ClN

Molecular Weight: 225.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C1C2C1C1C3C4C5C6CC6C4C14CNCC54C23.Cl

Standard InChI:  InChI=1S/C16H19N.ClH/c1-5-6(1)12-9-10-13-7-2-8(7)14(10)16(12)4-17-3-15(13,16)11(5)9;/h5-14,17H,1-4H2;1H

Standard InChI Key:  FCDNHDZDOGCFDG-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: 225.34

Molecular Weight (Monoisotopic): 225.1517

AlogP: 1.60

#Rotatable Bonds: 0

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.35

CX LogP: 0.43

CX LogD: -2.73

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.66

Np Likeness Score: 1.01

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