ID: ALA2271242

Max Phase: Preclinical

Molecular Formula: C7H10N2O6

Molecular Weight: 218.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=O)[C@]2(N1)O[C@H](CO)[C@@H](O)[C@H]2O

Standard InChI:  InChI=1S/C7H10N2O6/c10-1-2-3(11)4(12)7(15-2)5(13)8-6(14)9-7/h2-4,10-12H,1H2,(H2,8,9,13,14)/t2-,3-,4-,7-/m1/s1

Standard InChI Key:  RFZZKBWDDKMWNM-WVQVIYPNSA-N

Molecule Features

Natural Product: Yes

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: 218.16

Molecular Weight (Monoisotopic): 218.0539

AlogP: -3.36

#Rotatable Bonds: 1

Polar Surface Area: 128.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.21

CX Basic pKa:

CX LogP: -2.70

CX LogD: -2.76

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.29

Np Likeness Score: 2.03

References

1. Sano H, Mio S, Hamura M, Kitagawa J, Shindou M, Honma T, Sugai S.  (1995)  Synthesis and Herbicidal Activity of Hydantocidin Analogues: Modification of the Carbonyl Groups in Spirohydantoin,  59  (12): [10.1271/bbb.59.2247]

2. Sano H, Mio S, Kitagawa J, Shindou M, Honma T, Sugai S.  (1995)  Synthesis of spirothiohydantoin analogues of hydantocidin,  51  (46): [10.1016/0040-4020(95)00810-U]

Source

Source(1):

• Scientific Literature