ID: ALA3126781

Max Phase: Preclinical

Molecular Formula: C25H29FN4O2

Molecular Weight: 436.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C(=O)NCc1cn(Cc2cccc(F)c2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1

Standard InChI:  InChI=1S/C25H29FN4O2/c1-15-7-8-19(10-23-17(3)24(31)11-22(15)23)16(2)25(32)27-12-21-14-30(29-28-21)13-18-5-4-6-20(26)9-18/h4-6,9,14-15,19,22H,2,7-8,10-13H2,1,3H3,(H,27,32)/t15-,19+,22-/m0/s1

Standard InChI Key:  UIQIAOILGXOOCB-LYLBAIIYSA-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: 436.53

Molecular Weight (Monoisotopic): 436.2275

AlogP: 3.98

#Rotatable Bonds: 6

Polar Surface Area: 76.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.28

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.70

Np Likeness Score: -0.43

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