ID: ALA610595

Max Phase: Preclinical

Molecular Formula: C10H18BClN5O12P3

Molecular Weight: 539.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  B[PH](O)(OC[C@H]1OC(n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O

Standard InChI:  InChI=1S/C10H18BClN5O12P3/c11-30(20,28-32(24,25)29-31(21,22)23)26-1-3-5(18)6(19)9(27-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-20,30H,1,11H2,(H,24,25)(H2,13,15,16)(H2,21,22,23)/t3-,5-,6-,9?/m1/s1

Standard InChI Key:  LCMZZOLYZBFHDK-LZGMGDPASA-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: 539.46

Molecular Weight (Monoisotopic): 538.9946

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Major DT, Nahum V, Wang Y, Reiser G, Fischer B..  (2004)  Molecular recognition in purinergic receptors. 2. Diastereoselectivity of the h-P2Y1-receptor.,  47  (18): [PMID:15317453] [10.1021/jm049771u]

2. Major DT, Nahum V, Wang Y, Reiser G, Fischer B..  (2004)  Molecular recognition in purinergic receptors. 2. Diastereoselectivity of the h-P2Y1-receptor.,  47  (18): [PMID:15317453] [10.1021/jm049771u]

Source

Source(1):

• Scientific Literature