ID: ALA5280871

Max Phase: Preclinical

Molecular Formula: C20H21F2N5O2

Molecular Weight: 401.42

Representations

Canonical SMILES:  CC1([C@@H](CC(=O)O)Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)CCCC1

Standard InChI:  InChI=1S/C20H21F2N5O2/c1-20(4-2-3-5-20)15(7-16(28)29)26-19-14(22)10-25-18(27-19)13-9-24-17-12(13)6-11(21)8-23-17/h6,8-10,15H,2-5,7H2,1H3,(H,23,24)(H,28,29)(H,25,26,27)/t15-/m1/s1

Standard InChI Key:  MDRXKDQIWUGFQV-OAHLLOKOSA-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: 401.42

Molecular Weight (Monoisotopic): 401.1663

AlogP: 4.13

#Rotatable Bonds: 6

Polar Surface Area: 103.79

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.34

CX Basic pKa: 2.58

CX LogP: 3.76

CX LogD: 0.96

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -0.50

References

1. Farmer LJ, Clark MP, Boyd MJ, Perola E, Jones SM, Tsai A, Jacobs MD, Bandarage UK, Ledeboer MW, Wang T, Deng H, Ledford B, Gu W, Duffy JP, Bethiel RS, Shannon D, Byrn RA, Leeman JR, Rijnbrand R, Bennett HB, O'Brien C, Memmott C, Nti-Addae K, Bennani YL, Charifson PS..  (2017)  Discovery of Novel, Orally Bioavailable β-Amino Acid Azaindole Inhibitors of Influenza PB2.,  8  (2): [PMID:28197322] [10.1021/acsmedchemlett.6b00486]

Source

Source(1):

• Scientific Literature