ID: ALA4210264

Max Phase: Preclinical

Molecular Formula: C17H18F3N5O

Molecular Weight: 365.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](O)[C@@H](CCc1cccc(C(F)(F)F)c1)n1cnc2c(N)ncnc21

Standard InChI:  InChI=1S/C17H18F3N5O/c1-10(26)13(25-9-24-14-15(21)22-8-23-16(14)25)6-5-11-3-2-4-12(7-11)17(18,19)20/h2-4,7-10,13,26H,5-6H2,1H3,(H2,21,22,23)/t10-,13+/m0/s1

Standard InChI Key:  ZGOODOBAUZPGBU-GXFFZTMASA-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: 365.36

Molecular Weight (Monoisotopic): 365.1463

AlogP: 2.98

#Rotatable Bonds: 5

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.70

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -0.68

References

1. Kandalkar SR, Ramaiah PA, Joshi M, Wavhal A, Waman Y, Raje AA, Tambe A, Ansari S, De S, Palle VP, Mookhtiar KA, Deshpande AM, Barawkar DA..  (2017)  Modifications of flexible nonyl chain and nucleobase head group of (+)-erythro-9-(2's-hydroxy-3's-nonyl)adenine [(+)-EHNA] as adenosine deaminase inhibitors.,  25  (20): [PMID:28951094] [10.1016/j.bmc.2017.09.015]

Source

Source(1):

• Scientific Literature