ID: ALA3351150

Max Phase: Preclinical

Molecular Formula: C8H16N2O6

Molecular Weight: 236.22

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C8H16N2O6/c9-1-4(12)10-8-7(15)6(14)5(13)3(2-11)16-8/h3,5-8,11,13-15H,1-2,9H2,(H,10,12)/t3-,5+,6-,7-,8-/m0/s1

Standard InChI Key:  AVDOUEOFSCXBTB-WEAIKQDOSA-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: -4.14

#Rotatable Bonds: 3

Polar Surface Area: 145.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.43

CX Basic pKa: 8.14

CX LogP: -4.14

CX LogD: -4.95

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.29

Np Likeness Score: 1.29

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. Venkatarangan P, Hopfinger AJ..  (1999)  Prediction of ligand-receptor binding thermodynamics by free energy force field three-dimensional quantitative structure-activity relationship analysis: applications to a set of glucose analogue inhibitors of glycogen phosphorylase.,  42  (12): [PMID:10377222] [10.1021/jm980515p]

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. 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