4,5,7,8-tetrahydro-6-hydroxymethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione

ID: ALA220699

Chembl Id: CHEMBL220699

PubChem CID: 44419607

Max Phase: Preclinical

Molecular Formula: C7H8N4O3

Molecular Weight: 196.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(CO)C(=O)Nc2[nH]cnc21

Standard InChI:  InChI=1S/C7H8N4O3/c12-1-3-6(13)11-5-4(7(14)10-3)8-2-9-5/h2-3,12H,1H2,(H,8,9)(H,10,14)(H,11,13)

Standard InChI Key:  LPXWHZOPSHICBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA220699

   6-(Hydroxymethyl)-1,4,6,7-tetrahydroimidazo[4,5-e][1,4]diazepine-5,8-dione

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

Calculated Properties

Molecular Weight: 196.17

Molecular Weight (Monoisotopic): 196.0596

AlogP: -1.55

#Rotatable Bonds: 1

Polar Surface Area: 107.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.80

CX Basic pKa: 3.05

CX LogP: -1.48

CX LogD: -1.50

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.44

Np Likeness Score: 0.80

References

1. Ujjinamatada RK, Bhan A, Hosmane RS..  (2006)  Design of inhibitors against guanase: synthesis and biochemical evaluation of analogues of azepinomycin.,  16  (21): [PMID:16920357] [10.1016/j.bmcl.2006.08.033]

Source

Source(1):

• Scientific Literature