Pantoneurine AB

ID: ALA2271702

PubChem CID: 73103169

Max Phase: Preclinical

Molecular Formula: C10H15Br2ClO

Molecular Weight: 346.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CCC(C(C)(C)Cl)OC1C(Br)Br

Standard InChI:  InChI=1S/C10H15Br2ClO/c1-6-4-5-7(10(2,3)13)14-8(6)9(11)12/h4,7-9H,5H2,1-3H3

Standard InChI Key:  RHABCRQHZGGHKU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.0334   -7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -8.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -8.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -8.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -7.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731   -7.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -8.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -9.5595    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.8864   -8.3230    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -8.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -8.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -9.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -9.1418    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2271702

   PANTONEURINE AB

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: 346.49

Molecular Weight (Monoisotopic): 343.9178

AlogP: 4.22

#Rotatable Bonds: 2

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.54

Np Likeness Score: 1.17

References

1. Argandoña VH, Rovirosa J, San-Martín A, Riquelme A, Díaz-Marrero AR, Cueto M, Darias J, Santana O, Guadaño A, González-Coloma A..  (2002)  Antifeedant effects of marine halogenated monoterpenes.,  50  (24): [PMID:12428955] [10.1021/jf025857p]

Source

Source(1):

• Scientific Literature