ID: ALA3349335

Max Phase: Preclinical

Molecular Formula: C10H10FN5O2

Molecular Weight: 251.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@H]1C[C@H](O)/C(=C/F)O1

Standard InChI:  InChI=1S/C10H10FN5O2/c11-2-6-5(17)1-7(18-6)16-4-15-8-9(12)13-3-14-10(8)16/h2-5,7,17H,1H2,(H2,12,13,14)/b6-2-/t5-,7+/m0/s1

Standard InChI Key:  YSLRCYJXPHIMEM-QEXSCJEUSA-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: 251.22

Molecular Weight (Monoisotopic): 251.0819

AlogP: 0.50

#Rotatable Bonds: 1

Polar Surface Area: 99.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.67

CX Basic pKa: 3.96

CX LogP: -0.48

CX LogD: -0.48

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: 0.54

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