ID: ALA3351151

Max Phase: Preclinical

Molecular Formula: C10H15N3O8

Molecular Weight: 305.24

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5+,6-,7-,10-/m0/s1

Standard InChI Key:  MAHIOGAAEAWGLR-JNFBUWDASA-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: 305.24

Molecular Weight (Monoisotopic): 305.0859

AlogP: -4.24

#Rotatable Bonds: 2

Polar Surface Area: 168.66

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.17

CX Basic pKa:

CX LogP: -3.91

CX LogD: -3.92

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.28

Np Likeness Score: 0.90

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, 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]

3. 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]

Source

Source(1):

• Scientific Literature