ID: ALA5183218

Max Phase: Preclinical

Molecular Formula: C32H28N5O15P3

Molecular Weight: 815.52

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2cccc3ccccc23)[C@H]1OC(=O)c1cccc2ccccc12

Standard InChI:  InChI=1S/C32H28N5O15P3/c33-28-25-29(35-16-34-28)37(17-36-25)30-27(50-32(39)23-14-6-10-19-8-2-4-12-21(19)23)26(49-31(38)22-13-5-9-18-7-1-3-11-20(18)22)24(48-30)15-47-54(43,44)52-55(45,46)51-53(40,41)42/h1-14,16-17,24,26-27,30H,15H2,(H,43,44)(H,45,46)(H2,33,34,35)(H2,40,41,42)/t24-,26-,27-,30-/m1/s1

Standard InChI Key:  PSBROSWEMLTASJ-BQOYKFDPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 815.52

Molecular Weight (Monoisotopic): 815.0795

AlogP: 4.41

#Rotatable Bonds: 12

Polar Surface Area: 291.27

Molecular Species: ACID

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.92

CX LogP: 1.61

CX LogD: -3.50

Aromatic Rings: 6

Heavy Atoms: 55

QED Weighted: 0.08

Np Likeness Score: 0.60

References

1. Isaak A, Dobelmann C, Füsser FT, Erlitz KS, Koch O, Junker A..  (2022)  Unveiling the Structure-Activity Relationships at the Orthosteric Binding Site of P2X Ion Channels: The Route to Selectivity.,  65  (16.0): [PMID:35930402] [10.1021/acs.jmedchem.2c00812]

Source

Source(1):

• Scientific Literature