5-hydroxy-9-nitropyrazolo[1,5-a]quinazoline-3-carbonitrile

ID: ALA4102450

Chembl Id: CHEMBL4102450

PubChem CID: 137659887

Max Phase: Preclinical

Molecular Formula: C11H5N5O3

Molecular Weight: 255.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cnn2c1nc(O)c1cccc([N+](=O)[O-])c12

Standard InChI:  InChI=1S/C11H5N5O3/c12-4-6-5-13-15-9-7(11(17)14-10(6)15)2-1-3-8(9)16(18)19/h1-3,5H,(H,14,17)

Standard InChI Key:  BMSFNXJNESBRJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4102450

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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: 255.19

Molecular Weight (Monoisotopic): 255.0392

AlogP: 1.37

#Rotatable Bonds: 1

Polar Surface Area: 117.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.64

CX Basic pKa: ┄

CX LogP: 1.76

CX LogD: 0.97

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.52

Np Likeness Score: -2.01

References

1. Fang Z, Wang TQ, Li H, Zhang G, Wu XA, Yang L, Peng YL, Zou J, Li LL, Xiang R, Yang SY..  (2017)  Discovery of pyrazolo[1,5-a]pyrimidine-3-carbonitrile derivatives as a new class of histone lysine demethylase 4D (KDM4D) inhibitors.,  27  (14): [PMID:28539219] [10.1016/j.bmcl.2017.05.002]

Source

Source(1):

• Scientific Literature