ID: ALA5200154

Max Phase: Preclinical

Molecular Formula: C12H16N5O13P3

Molecular Weight: 531.20

Representations

Canonical SMILES:  O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C12H16N5O13P3/c18-8-6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H,25,26)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1

Standard InChI Key:  BKQZGVPRPNNNDW-WOUKDFQISA-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: 531.20

Molecular Weight (Monoisotopic): 530.9957

AlogP: -0.96

#Rotatable Bonds: 8

Polar Surface Area: 257.52

Molecular Species: ACID

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.92

CX Basic pKa: 4.67

CX LogP: -5.36

CX LogD: -10.72

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.19

Np Likeness Score: 1.00

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