ID: ALA3351153

Max Phase: Preclinical

Molecular Formula: C8H13N3O7

Molecular Weight: 263.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  NN1C(=O)N[C@@]2(O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1=O

Standard InChI:  InChI=1S/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3+,4-,5-,8-/m0/s1

Standard InChI Key:  KLJXQBRQPPSXPZ-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: 263.21

Molecular Weight (Monoisotopic): 263.0753

AlogP: -4.42

#Rotatable Bonds: 1

Polar Surface Area: 165.58

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.63

CX Basic pKa: 1.85

CX LogP: -3.62

CX LogD: -3.62

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.16

Np Likeness Score: 1.54

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, 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]

3. 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]

4. 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]

5. 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]

6. 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