2-[1-[2,2-bis(diethoxyphosphoryl)ethyl]-6-fluoro-indol-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-acetamide

ID: ALA4780399

Chembl Id: CHEMBL4780399

PubChem CID: 162663861

Max Phase: Preclinical

Molecular Formula: C28H35FN2O10P2

Molecular Weight: 640.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C(Cn1cc(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccc(F)cc21)P(=O)(OCC)OCC

Standard InChI:  InChI=1S/C28H35FN2O10P2/c1-5-38-42(34,39-6-2)26(43(35,40-7-3)41-8-4)18-31-17-22(21-11-9-19(29)15-23(21)31)27(32)28(33)30-20-10-12-24-25(16-20)37-14-13-36-24/h9-12,15-17,26H,5-8,13-14,18H2,1-4H3,(H,30,33)

Standard InChI Key:  FGKDZKJVTSIOJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4780399

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 640.54

Molecular Weight (Monoisotopic): 640.1751

AlogP: 6.23

#Rotatable Bonds: 15

Polar Surface Area: 140.62

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.64

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: -1.00

References

1. Brel VK,Artyushin OI,Chuprov-Netochin RN,Leonov SV,Semenova MN,Semenov VV.  (2020)  Synthesis and biological evaluation of indolylglyoxylamide bisphosphonates, antimitotic microtubule-targeting derivatives of indibulin with improved aqueous solubility.,  30  (23): [PMID:33132173] [10.1016/j.bmcl.2020.127635]

Source

Source(1):

• Scientific Literature