ID: ALA3251333

Max Phase: Preclinical

Molecular Formula: C9H10BrN5O5

Molecular Weight: 348.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  [N-]=[N+]=NC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C9H10BrN5O5/c10-3-2-15(9(19)13-7(3)18)8-6(17)5(16)4(20-8)1-12-14-11/h2,4-6,8,16-17H,1H2,(H,13,18,19)/t4-,5-,6+,8-/m1/s1

Standard InChI Key:  MYHKQVDCHSQMHC-MNCSTQPFSA-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: 348.11

Molecular Weight (Monoisotopic): 346.9865

AlogP: -0.77

#Rotatable Bonds: 3

Polar Surface Area: 153.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.44

CX Basic pKa:

CX LogP: -0.77

CX LogD: -0.92

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.37

Np Likeness Score: 0.80

References

1. Schinazi RF, Chen MS, Prusoff WH..  (1979)  Antiviral and antineoplastic activities of pyrimidine arabinosyl nucleosides and their 5'-amino derivatives.,  22  (10): [PMID:229223] [10.1021/jm00196a025]

Source

Source(1):

• Scientific Literature