ID: ALA447980

Max Phase: Preclinical

Molecular Formula: C11H20N2O2

Molecular Weight: 212.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H]1NC(=O)[C@@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14)/t8-,9-/m1/s1

Standard InChI Key:  UPOUGDHEEGKEGS-RKDXNWHRSA-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: 212.29

Molecular Weight (Monoisotopic): 212.1525

AlogP: 0.67

#Rotatable Bonds: 3

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.32

CX Basic pKa:

CX LogP: 1.07

CX LogD: 1.07

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.72

Np Likeness Score: 1.85

References

1. Fdhila F, Vázquez V, Sánchez JL, Riguera R..  (2003)  dd-diketopiperazines: antibiotics active against Vibrio anguillarum isolated from marine bacteria associated with cultures of Pecten maximus.,  66  (10): [PMID:14575426] [10.1021/np030233e]

2. Simon G, Bérubé C, Voyer N, Grenier D..  (2019)  Anti-biofilm and anti-adherence properties of novel cyclic dipeptides against oral pathogens.,  27  (12): [PMID:30528685] [10.1016/j.bmc.2018.11.042]

Source

Source(1):

• Scientific Literature