(4S,8R,9aS)-4-benzyl-8-hydroxy-hexahydro-1H-pyrrolo[1,2-a][1,3,5]triazepine-2,5-dione

ID: ALA214030

Chembl Id: CHEMBL214030

PubChem CID: 44417500

Max Phase: Preclinical

Molecular Formula: C14H17N3O3

Molecular Weight: 275.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1N[C@@H](Cc2ccccc2)C(=O)N2C[C@H](O)C[C@H]2N1

Standard InChI:  InChI=1S/C14H17N3O3/c18-10-7-12-16-14(20)15-11(13(19)17(12)8-10)6-9-4-2-1-3-5-9/h1-5,10-12,18H,6-8H2,(H2,15,16,20)/t10-,11+,12+/m1/s1

Standard InChI Key:  SBNFYKMBQKLKNE-WOPDTQHZSA-N

Alternative Forms

1. Parent:

   

   ALA214030

   (4S,8R,9aS)-4-benzyl-8-hydroxy-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,3,5]triazepine-2,5-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: 275.31

Molecular Weight (Monoisotopic): 275.1270

AlogP: -0.17

#Rotatable Bonds: 2

Polar Surface Area: 81.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.12

CX Basic pKa: ┄

CX LogP: 0.05

CX LogD: 0.05

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: 0.47

References

1. Muller P, Lena G, Boilard E, Bezzine S, Lambeau G, Guichard G, Rognan D..  (2006)  In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors.,  49  (23): [PMID:17154507] [10.1021/jm0606589]

Source

Source(1):

• Scientific Literature