ID: ALA4753750

Max Phase: Preclinical

Molecular Formula: C19H20N2O9P2

Molecular Weight: 482.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(NC(=O)C(=O)c2cn(CC(P(=O)(O)O)P(=O)(O)O)c3ccccc23)cc1

Standard InChI:  InChI=1S/C19H20N2O9P2/c1-30-13-8-6-12(7-9-13)20-19(23)18(22)15-10-21(16-5-3-2-4-14(15)16)11-17(31(24,25)26)32(27,28)29/h2-10,17H,11H2,1H3,(H,20,23)(H2,24,25,26)(H2,27,28,29)

Standard InChI Key:  ROKVARIAYCFLIA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 482.32

Molecular Weight (Monoisotopic): 482.0644

AlogP: 2.15

#Rotatable Bonds: 8

Polar Surface Area: 175.39

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.19

CX Basic pKa:

CX LogP: 0.56

CX LogD: -4.19

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.18

Np Likeness Score: -0.89

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