ID: ALA303083

Max Phase: Preclinical

Molecular Formula: C12H18N5O12P3

Molecular Weight: 517.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2C12CC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O

Standard InChI:  InChI=1S/C12H18N5O12P3/c13-10-7-11(15-3-14-10)17(4-16-7)12-1-6(12)5(8(18)9(12)19)2-27-31(23,24)29-32(25,26)28-30(20,21)22/h3-6,8-9,18-19H,1-2H2,(H,23,24)(H,25,26)(H2,13,14,15)(H2,20,21,22)

Standard InChI Key:  YTVCBLCFJNVJPP-UHFFFAOYSA-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: 517.22

Molecular Weight (Monoisotopic): 517.0165

AlogP: -1.18

#Rotatable Bonds: 8

Polar Surface Area: 269.90

Molecular Species: ACID

HBA: 13

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.63

CX LogP: -5.54

CX LogD: -10.70

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: 1.10

References

1. Ravi RG, Kim HS, Servos J, Zimmermann H, Lee K, Maddileti S, Boyer JL, Harden TK, Jacobson KA..  (2002)  Adenine nucleotide analogues locked in a Northern methanocarba conformation: enhanced stability and potency as P2Y(1) receptor agonists.,  45  (10): [PMID:11985476] [10.1021/jm010538v]

Source

Source(1):

• Scientific Literature