ID: ALA454463

Max Phase: Preclinical

Molecular Formula: C10H16N2O2

Molecular Weight: 196.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8+/m1/s1

Standard InChI Key:  XLUAWXQORJEMBD-SFYZADRCSA-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: 196.25

Molecular Weight (Monoisotopic): 196.1212

AlogP: 0.13

#Rotatable Bonds: 1

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.37

CX Basic pKa:

CX LogP: 0.09

CX LogD: 0.09

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.65

Np Likeness Score: 1.27

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. Barrow CJ, Sun HH..  (1994)  Spiroquinazoline, a novel substance P inhibitor with a new carbon skeleton, isolated from Aspergillus flavipes.,  57  (4): [PMID:7517439] [10.1021/np50106a005]

3. El-Gendy Bel-D, Rateb ME..  (2015)  Antibacterial activity of diketopiperazines isolated from a marine fungus using t-butoxycarbonyl group as a simple tool for purification.,  25  (16): [PMID:26099531] [10.1016/j.bmcl.2015.06.010]

Source

Source(1):

• Scientific Literature