ID: ALA3351136

Max Phase: Preclinical

Molecular Formula: C8H16N2O6

Molecular Weight: 236.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C8H16N2O6/c1-9-10-8(15)7-6(14)5(13)4(12)3(2-11)16-7/h3-7,9,11-14H,2H2,1H3,(H,10,15)/t3-,4-,5+,6-,7+/m1/s1

Standard InChI Key:  QVCQMBWHTQZQBT-ZFYZTMLRSA-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: 236.22

Molecular Weight (Monoisotopic): 236.1008

AlogP: -3.92

#Rotatable Bonds: 3

Polar Surface Area: 131.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.44

CX Basic pKa: 3.67

CX LogP: -3.76

CX LogD: -3.76

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.28

Np Likeness Score: 1.49

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. Pan D, Liu J, Senese C, Hopfinger AJ, Tseng Y..  (2004)  Characterization of a ligand-receptor binding event using receptor-dependent four-dimensional quantitative structure-activity relationship analysis.,  47  (12): [PMID:15163189] [10.1021/jm030586a]

3. 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]

4. 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]

5. 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]

6. Uddin R, Saeed M, Ul-Haq Z.  (2013)  Molecular docking- and genetic algorithm-based approaches to produce robust 3D-QSAR models,  [10.1007/s00044-013-0812-0]

Source

Source(1):

• Scientific Literature