ID: ALA2041691

Max Phase: Preclinical

Molecular Formula: C17H13ClFN3O7

Molecular Weight: 425.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1O[C@@H](n2cc(F)c(NC(=O)Oc3ccc(Cl)cc3)nc2=O)[C@@H]2OC(=O)O[C@@H]21

Standard InChI:  InChI=1S/C17H13ClFN3O7/c1-7-11-12(29-17(25)28-11)14(26-7)22-6-10(19)13(20-15(22)23)21-16(24)27-9-4-2-8(18)3-5-9/h2-7,11-12,14H,1H3,(H,20,21,23,24)/t7-,11-,12-,14-/m1/s1

Standard InChI Key:  SSWLKKAKXQEFRI-UBPLGANQSA-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: 425.76

Molecular Weight (Monoisotopic): 425.0426

AlogP: 2.47

#Rotatable Bonds: 3

Polar Surface Area: 117.98

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.56

CX Basic pKa:

CX LogP: 2.84

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -0.31

References

1. Jhansi Rani V, Raghavendra A, Kishore P, Nanda Kumar Y, Hema Kumar K, Jagadeeswarareddy K..  (2012)  Synthesis and biological activity evaluation of cytidine-5'-deoxy-5-fluoro-N-[(alkoxy/aryloxy)] carbonyl-cyclic 2',3'-carbonates.,  54  [PMID:22796042] [10.1016/j.ejmech.2012.06.023]

Source

Source(1):

• Scientific Literature