ID: ALA3351148

Max Phase: Preclinical

Molecular Formula: C8H12N2O8

Molecular Weight: 264.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1N[C@@]2(O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N1O

Standard InChI:  InChI=1S/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3+,4-,5-,8-/m0/s1

Standard InChI Key:  IHDZZZHACPJCFJ-AZDHXYLBSA-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: 264.19

Molecular Weight (Monoisotopic): 264.0594

AlogP: -3.90

#Rotatable Bonds: 1

Polar Surface Area: 159.79

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.31

CX Basic pKa:

CX LogP: -3.33

CX LogD: -3.67

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.21

Np Likeness Score: 1.69

References

1. Pastor M, Cruciani G, Clementi S..  (1997)  Smart region definition: a new way to improve the predictive ability and interpretability of three-dimensional quantitative structure-activity relationships.,  40  (10): [PMID:9154968] [10.1021/jm9608016]

2. Pastor M, Cruciani G, Watson KA..  (1997)  A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure--activity relationship analysis.,  40  (25): [PMID:9406599] [10.1021/jm970273d]

3. Gohlke H, Klebe G..  (2002)  DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein.,  45  (19): [PMID:12213058] [10.1021/jm020808p]

Source

Source(1):

• Scientific Literature