ID: ALA3144486

Max Phase: Preclinical

Molecular Formula: C10H14BrN5O9P2

Molecular Weight: 490.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1nc(Br)n2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1

Standard InChI:  InChI=1S/C10H14BrN5O9P2/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(25-27(20,21)22)5(24-6)2-23-26(17,18)19/h3-6H,1-2H2,(H2,12,13,14)(H2,17,18,19)(H2,20,21,22)/t4-,5+,6+/m0/s1

Standard InChI Key:  VILLPWXDWGVHTE-KVQBGUIXSA-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: 490.10

Molecular Weight (Monoisotopic): 488.9450

AlogP: 0.05

#Rotatable Bonds: 6

Polar Surface Area: 212.37

Molecular Species: ACID

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.85

CX Basic pKa: 3.85

CX LogP: -2.81

CX LogD: -7.55

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.27

Np Likeness Score: 0.64

References

1. Camaioni E, Boyer JL, Mohanram A, Harden TK, Jacobson KA..  (1998)  Deoxyadenosine bisphosphate derivatives as potent antagonists at P2Y1 receptors.,  41  (2): [PMID:9457242] [10.1021/jm970433l]

Source

Source(1):

• Scientific Literature