ID: ALA5274633

Max Phase: Preclinical

Molecular Formula: C19H20N4O5

Molecular Weight: 384.39

Representations

Canonical SMILES:  COc1ccc(-c2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1

Standard InChI:  InChI=1S/C19H20N4O5/c1-25-13-7-5-11(6-8-13)17-21-19(20)23(22-17)18(24)12-9-14(26-2)16(28-4)15(10-12)27-3/h5-10H,1-4H3,(H2,20,21,22)

Standard InChI Key:  KWYKONTXNSALNN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 384.39

Molecular Weight (Monoisotopic): 384.1434

AlogP: 2.25

#Rotatable Bonds: 6

Polar Surface Area: 110.72

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.85

References

1. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature