ID: ALA5287375

Max Phase: Preclinical

Molecular Formula: C11H15N5O3

Molecular Weight: 265.27

Representations

Canonical SMILES:  Nc1ncnc2cc([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)[nH]c12

Standard InChI:  InChI=1S/C11H15N5O3/c12-11-8-4(13-3-14-11)1-5(15-8)7-10(19)9(18)6(2-17)16-7/h1,3,6-7,9-10,15-19H,2H2,(H2,12,13,14)/t6-,7+,9-,10+/m1/s1

Standard InChI Key:  OUWFWNIYCWRRBL-KDDQHCCQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 265.27

Molecular Weight (Monoisotopic): 265.1175

AlogP: -1.73

#Rotatable Bonds: 2

Polar Surface Area: 140.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.84

CX Basic pKa: 8.39

CX LogP: -2.22

CX LogD: -3.25

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.38

Np Likeness Score: 0.94

References

1. Zheng L, Zhang L, Huang J, Nandakumar KS, Liu S, Cheng K..  (2020)  Potential treatment methods targeting 2019-nCoV infection.,  205  [PMID:32771797] [10.1016/j.ejmech.2020.112687]

Source

Source(1):

• Scientific Literature