ID: ALA609353

Max Phase: Preclinical

Molecular Formula: C10H11F2N5O3

Molecular Weight: 287.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C1O[C@H](C(F)F)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H11F2N5O3/c11-7(12)6-4(18)5(19)10(20-6)17-2-16-3-8(13)14-1-15-9(3)17/h1-2,4-7,10,18-19H,(H2,13,14,15)/t4-,5+,6-,10?/m0/s1

Standard InChI Key:  YQLJSFYLQCBEKY-TXDDJGQJSA-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: 287.23

Molecular Weight (Monoisotopic): 287.0830

AlogP: -0.71

#Rotatable Bonds: 2

Polar Surface Area: 119.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.42

CX Basic pKa: 4.92

CX LogP: -0.93

CX LogD: -0.93

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: 0.78

References

1. Jarvi ET, McCarthy JR, Mehdi S, Matthews DP, Edwards ML, Prakash NJ, Bowlin TL, Sunkara PS, Bey P..  (1991)  4',5'-unsaturated 5'-halogenated nucleosides. Mechanism-based and competitive inhibitors of S-adenosyl-L-homocysteine hydrolase.,  34  (2): [PMID:1995889] [10.1021/jm00106a028]

Source

Source(1):

• Scientific Literature