ID: ALA3126782

Max Phase: Preclinical

Molecular Formula: C25H28Cl2N4O2

Molecular Weight: 487.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C(=O)NCc1cn(Cc2ccc(Cl)c(Cl)c2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1

Standard InChI:  InChI=1S/C25H28Cl2N4O2/c1-14-4-6-18(9-21-16(3)24(32)10-20(14)21)15(2)25(33)28-11-19-13-31(30-29-19)12-17-5-7-22(26)23(27)8-17/h5,7-8,13-14,18,20H,2,4,6,9-12H2,1,3H3,(H,28,33)/t14-,18+,20-/m0/s1

Standard InChI Key:  AVNBZTPJXJNIGR-QMIHWGKISA-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: 487.43

Molecular Weight (Monoisotopic): 486.1589

AlogP: 5.15

#Rotatable Bonds: 6

Polar Surface Area: 76.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.28

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.57

Np Likeness Score: -0.30

References

1. He YW, Dong CZ, Zhao JY, Ma LL, Li YH, Aisa HA..  (2014)  1,2,3-Triazole-containing derivatives of rupestonic acid: click-chemical synthesis and antiviral activities against influenza viruses.,  76  [PMID:24583605] [10.1016/j.ejmech.2014.02.029]

Source

Source(1):

• Scientific Literature