(S)-2-(6-benzyl-1-methyl-4,7-dioxo-1,3,5-triazepan-3-yl)acetic acid

ID: ALA214182

Chembl Id: CHEMBL214182

PubChem CID: 44417497

Max Phase: Preclinical

Molecular Formula: C14H17N3O4

Molecular Weight: 291.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CN(CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C1=O

Standard InChI:  InChI=1S/C14H17N3O4/c1-16-9-17(8-12(18)19)14(21)15-11(13(16)20)7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,21)(H,18,19)/t11-/m0/s1

Standard InChI Key:  AVLADXHKWVLEBF-NSHDSACASA-N

Alternative Forms

1. Parent:

   

   ALA214182

   2-[(6S)-6-benzyl-1-methyl-4,7-dioxo-1,3,5-triazepan-3-yl]acetic acid

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: 291.31

Molecular Weight (Monoisotopic): 291.1219

AlogP: 0.12

#Rotatable Bonds: 4

Polar Surface Area: 89.95

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.75

CX Basic pKa: ┄

CX LogP: 0.07

CX LogD: -3.22

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: 0.02

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