(E)-(2-((2-chloro-5-nitrophenyl)diazenyl)-4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

ID: ALA2219665

Chembl Id: CHEMBL2219665

PubChem CID: 135405867

Max Phase: Preclinical

Molecular Formula: C14H12ClN4O8P

Molecular Weight: 430.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(/N=N/c2cc([N+](=O)[O-])ccc2Cl)c(COP(=O)(O)O)c(C=O)c1O

Standard InChI:  InChI=1S/C14H12ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15/h2-5,21H,6H2,1H3,(H2,24,25,26)/b18-17+

Standard InChI Key:  KVBPUONUZZVJFQ-ISLYRVAYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA2219665

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2. Parent:

   

   ALA2219665

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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

Calculated Properties

Molecular Weight: 430.70

Molecular Weight (Monoisotopic): 430.0081

AlogP: 3.49

#Rotatable Bonds: 7

Polar Surface Area: 184.81

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.57

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: -0.42

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.19

Np Likeness Score: -0.39

References

1. Conroy S, Kindon N, Kellam B, Stocks MJ..  (2016)  Drug-like Antagonists of P2Y Receptors-From Lead Identification to Drug Development.,  59  (22): [PMID:27413802] [10.1021/acs.jmedchem.5b01972]

Source

Source(1):

• Scientific Literature