ID: ALA3351144

Max Phase: Preclinical

Molecular Formula: C8H12N2O7

Molecular Weight: 248.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=O)[C@@]2(N1)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O

Standard InChI:  InChI=1S/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3+,4-,5-,8-/m0/s1

Standard InChI Key:  QRXBDPYWCAAAAI-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: 248.19

Molecular Weight (Monoisotopic): 248.0645

AlogP: -4.00

#Rotatable Bonds: 1

Polar Surface Area: 148.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.21

CX Basic pKa:

CX LogP: -3.33

CX LogD: -3.39

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.26

Np Likeness Score: 1.97

References

1. Osz E, Somsák L, Szilágyi L, Kovács L, Docsa T, Tóth B, Gergely P..  (1999)  Efficient inhibition of muscle and liver glycogen phosphorylases by a new glucopyranosylidene-spiro-thiohydantoin.,  9  (10): [PMID:10360741] [10.1016/s0960-894x(99)00192-4]

2. Osz E, Somsák L, Szilágyi L, Kovács L, Docsa T, Tóth B, Gergely P..  (1999)  Efficient inhibition of muscle and liver glycogen phosphorylases by a new glucopyranosylidene-spiro-thiohydantoin.,  9  (10): [PMID:10360741] [10.1016/s0960-894x(99)00192-4]

3. 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]

4. Pastor M, Cruciani G, McLay I, Pickett S, Clementi S..  (2000)  GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors.,  43  (17): [PMID:10966742] [10.1021/jm000941m]

5. Zamora I, Oprea T, Cruciani G, Pastor M, Ungell AL..  (2003)  Surface descriptors for protein-ligand affinity prediction.,  46  (1): [PMID:12502357] [10.1021/jm011051p]

6. 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]

7. 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]

8. So SS, Karplus M..  (1997)  Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 2. Applications.,  40  (26): [PMID:9435905] [10.1021/jm970488n]

Source

Source(1):

• Scientific Literature