ID: ALA3351141

Max Phase: Preclinical

Molecular Formula: C10H18N2O7

Molecular Weight: 278.26

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H18N2O7/c1-4(14)11-2-6(15)12-10-9(18)8(17)7(16)5(3-13)19-10/h5,7-10,13,16-18H,2-3H2,1H3,(H,11,14)(H,12,15)/t5-,7-,8+,9-,10+/m1/s1

Standard InChI Key:  IFVLAMYMDWAHOK-HOQQJHGQSA-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: 278.26

Molecular Weight (Monoisotopic): 278.1114

AlogP: -3.96

#Rotatable Bonds: 4

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: 11.36

CX Basic pKa:

CX LogP: -4.33

CX LogD: -4.33

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.31

Np Likeness Score: 0.71

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. 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]

7. 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