ID: ALA4646275

Max Phase: Preclinical

Molecular Formula: C22H13ClF6N4O2

Molecular Weight: 514.81

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CC2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2N1

Standard InChI:  InChI=1S/C22H13ClF6N4O2/c23-12-3-4-16-14(6-12)20(19(35)31-16)7-17(34)32-18-15(20)8-30-33(18)9-10-1-2-11(21(24,25)26)5-13(10)22(27,28)29/h1-6,8H,7,9H2,(H,31,35)(H,32,34)

Standard InChI Key:  OTEVCJINCTZXCT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 514.81

Molecular Weight (Monoisotopic): 514.0631

AlogP: 5.20

#Rotatable Bonds: 2

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.53

CX Basic pKa: 1.60

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -1.13

References

1. Xu J, Xie X, Chen H, Zou J, Xue Y, Ye N, Shi PY, Zhou J..  (2020)  Design, synthesis and biological evaluation of spiropyrazolopyridone derivatives as potent dengue virus inhibitors.,  30  (11): [PMID:32247736] [10.1016/j.bmcl.2020.127162]

2. Saul S,Pu SY,Zuercher WJ,Einav S,Asquith CRM.  (2020)  Potent antiviral activity of novel multi-substituted 4-anilinoquin(az)olines.,  30  (16): [PMID:32631507] [10.1016/j.bmcl.2020.127284]

Source

Source(1):

• Scientific Literature