[3H](4-(((4-(2-(((R,E)-4-((R)-1-(7-ethoxy-7-oxoheptyl)-5-oxopyrrolidin-2-yl)-1,1-difluoro-1-phenylbut-3-en-2-yl)oxy)-2-oxoethyl)phenoxy)carbonyl)amino)-1-hydroxybutane-1,1-diyl)diphosphonic acid triethylamine salt

ID: ALA2092899

PubChem CID: 70689210

Max Phase: Preclinical

Molecular Formula: C42H63F2N3O14P2

Molecular Weight: 832.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CC.[3H]C([3H])([3H])COC(=O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](OC(=O)Cc1ccc(OC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc1)C(F)(F)c1ccccc1

Standard InChI:  InChI=1S/C36H48F2N2O14P2.C6H15N/c1-2-52-32(42)13-8-3-4-9-24-40-28(17-21-31(40)41)16-20-30(36(37,38)27-11-6-5-7-12-27)54-33(43)25-26-14-18-29(19-15-26)53-34(44)39-23-10-22-35(45,55(46,47)48)56(49,50)51;1-4-7(5-2)6-3/h5-7,11-12,14-16,18-20,28,30,45H,2-4,8-10,13,17,21-25H2,1H3,(H,39,44)(H2,46,47,48)(H2,49,50,51);4-6H2,1-3H3/b20-16+;/t28-,30+;/m0./s1/i1T3;

Standard InChI Key:  VDTQPNRDKPWCPT-STOLSZDDSA-N

Molfile:  

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M  ISO  3  64   3  65   3  66   3
M  END

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: 832.72

Molecular Weight (Monoisotopic): 832.2549

AlogP: 4.86

#Rotatable Bonds: 22

Polar Surface Area: 246.53

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.69

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: -1.54

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.04

Np Likeness Score: -0.11

References

1. Arns S, Gibe R, Moreau A, Monzur Morshed M, Young RN..  (2012)  Design and synthesis of novel bone-targeting dual-action pro-drugs for the treatment and reversal of osteoporosis.,  20  (6): [PMID:22341574] [10.1016/j.bmc.2012.01.024]

Source

Source(1):

• Scientific Literature