cyclo(D)-Pro-(D)-Ile

ID: ALA513788

PubChem CID: 44566897

Max Phase: Preclinical

Molecular Formula: C11H18N2O2

Molecular Weight: 210.28

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m1/s1

Standard InChI Key:  ZDACRNZBFJOLTC-IWSPIJDZSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5143    0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    0.3089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045   -0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    1.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4361   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673   -0.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    2.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152    1.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2056    1.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989   -1.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333   -0.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1  5  1  0
  7 10  1  0
  6 11  2  0
  4  2  1  0
  9 12  2  0
  2  3  1  0
  4 13  1  1
  3  1  1  0
 10 14  1  0
  4  5  1  0
 14 15  1  0
  4  9  1  0
 10 16  1  1
  5  6  1  0
  7 17  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA513788

   cyclo(D)-Pro-(D)-Ile

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

Calculated Properties

Molecular Weight: 210.28

Molecular Weight (Monoisotopic): 210.1368

AlogP: 0.52

#Rotatable Bonds: 2

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.43

CX Basic pKa: ┄

CX LogP: 0.53

CX LogD: 0.53

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.72

Np Likeness Score: 1.47

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]

Source

Source(1):

• Scientific Literature