ID: ALA110255

Max Phase: Preclinical

Molecular Formula: C21H29N5O2

Molecular Weight: 383.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(CCCCCCCOc2c(C)cc(-c3nnn(C)n3)cc2C)on1

Standard InChI:  InChI=1S/C21H29N5O2/c1-15-12-18(21-22-25-26(4)23-21)13-16(2)20(15)27-11-9-7-5-6-8-10-19-14-17(3)24-28-19/h12-14H,5-11H2,1-4H3

Standard InChI Key:  MUFWKJJJLWHDFI-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: 383.50

Molecular Weight (Monoisotopic): 383.2321

AlogP: 4.36

#Rotatable Bonds: 10

Polar Surface Area: 78.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.65

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.26

References

1. Diana GD, Cutcliffe D, Volkots DL, Mallamo JP, Bailey TR, Vescio N, Oglesby RC, Nitz TJ, Wetzel J, Giranda V..  (1993)  Antipicornavirus activity of tetrazole analogues related to disoxaril.,  36  (22): [PMID:8230114] [10.1021/jm00074a004]

Source

Source(1):

• Scientific Literature