ID: ALA4064341

Max Phase: Preclinical

Molecular Formula: C57H80F2N8O18P2

Molecular Weight: 1265.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  [3H]c1ccc(C(F)(F)[C@@H](/C=C/[C@H]2CCC(=O)N2CCCCCCC(=O)OCC)OC(=O)Cc2ccc(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc3ccc(COC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc3)cc2)cc1

Standard InChI:  InChI=1S/C57H80F2N8O18P2/c1-4-82-49(69)17-10-5-6-11-33-67-44(27-29-48(67)68)26-28-47(57(58,59)42-14-8-7-9-15-42)85-50(70)35-39-18-20-40(21-19-39)37-84-55(74)66-46(34-38(2)3)52(72)65-45(16-12-31-62-53(60)61)51(71)64-43-24-22-41(23-25-43)36-83-54(73)63-32-13-30-56(75,86(76,77)78)87(79,80)81/h7-9,14-15,18-26,28,38,44-47,75H,4-6,10-13,16-17,27,29-37H2,1-3H3,(H,63,73)(H,64,71)(H,65,72)(H,66,74)(H4,60,61,62)(H2,76,77,78)(H2,79,80,81)/b28-26+/t44-,45-,46-,47+/m0/s1/i7T

Standard InChI Key:  YTHMUYCYKJVXFI-HKAHDNPJSA-N

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

Properties

Molecular Weight: 1265.25

Molecular Weight (Monoisotopic): 1264.5034

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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QED Weighted:

Np Likeness Score:

References

1. Xie H, Chen G, Young RN..  (2017)  Design, Synthesis, and Pharmacokinetics of a Bone-Targeting Dual-Action Prodrug for the Treatment of Osteoporosis.,  60  (16): [PMID:28699744] [10.1021/acs.jmedchem.6b00951]

Source

Source(1):

• Scientific Literature