[(6,7-Dihydro-5H-[1]pyrindin-7-yl)-phosphono-methyl]-phosphonic acid (NE80702)

ID: ALA98810

PubChem CID: 44330070

Max Phase: Preclinical

Molecular Formula: C9H13NO6P2

Molecular Weight: 293.15

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NE80702 | CHEMBL98810|NE80702

Canonical SMILES:  O=P(O)(O)C(C1CCc2cccnc21)P(=O)(O)O

Standard InChI:  InChI=1S/C9H13NO6P2/c11-17(12,13)9(18(14,15)16)7-4-3-6-2-1-5-10-8(6)7/h1-2,5,7,9H,3-4H2,(H2,11,12,13)(H2,14,15,16)

Standard InChI Key:  MNORKLNTEQORGK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6125   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542   -4.9042    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3042   -3.6292    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -4.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292   -2.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -5.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625   -3.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -5.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750   -3.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -4.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667   -3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  2  1  0
  7  5  1  0
  8  4  2  0
  9  3  2  0
 10  5  2  0
 11  6  1  0
 12  4  1  0
 13  3  1  0
 14  4  1  0
 15  3  1  0
 16  7  2  0
 17 10  1  0
 18 17  2  0
 11 10  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA98810

   [6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl(phosphono)methyl]phosphonic 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: 293.15

Molecular Weight (Monoisotopic): 293.0218

AlogP: 0.79

#Rotatable Bonds: 3

Polar Surface Area: 127.95

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.18

CX Basic pKa: 4.92

CX LogP: -3.32

CX LogD: -5.56

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: 0.15

References

1. Szabo CM, Martin MB, Oldfield E..  (2002)  An investigation of bone resorption and Dictyostelium discoideum growth inhibition by bisphosphonate drugs.,  45  (14): [PMID:12086477] [10.1021/jm010279+]

Source

Source(1):

• Scientific Literature