ID: ALA295620

Max Phase: Preclinical

Molecular Formula: C11H12FN5O2

Molecular Weight: 265.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h2-4,6,8-9,18-19H,1H2,(H2,13,14,15)/b5-2+/t6-,8-,9+/m1/s1

Standard InChI Key:  KOUXHHRRBXETSM-IKRITCMCSA-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: 265.25

Molecular Weight (Monoisotopic): 265.0975

AlogP: -0.07

#Rotatable Bonds: 1

Polar Surface Area: 110.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.13

CX Basic pKa: 3.68

CX LogP: -1.15

CX LogD: -1.15

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: 0.51

References

1. Liu S, Wolfe MS, Yuan C, Ali SM, Borchardt RT.  (1992)  Synthesis and evaluation of 4-5-dehydro-5-fluoroaristeromycins as S-adenosyl-L-homocysteine (AdoHcy) hydrolase inhibitors,  2  (12): [10.1016/S0960-894X(00)80467-9]

2. Liu S, Yuan CS, Borchardt RT..  (1996)  Aristeromycin-5'-carboxaldehyde: a potent inhibitor of S-adenosyl-L-homocysteine hydrolase.,  39  (12): [PMID:8691429] [10.1021/jm950916u]

Source

Source(1):

• Scientific Literature