SID160657102

ID: ALA1571747

Chembl Id: CHEMBL1571747

Max Phase: Preclinical

Molecular Formula: C13H12N4O3

Molecular Weight: 272.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Cc1cc(O)n(-c2nc3ccccc3[nH]2)n1

Standard InChI:  InChI=1S/C13H12N4O3/c1-20-12(19)7-8-6-11(18)17(16-8)13-14-9-4-2-3-5-10(9)15-13/h2-6,18H,7H2,1H3,(H,14,15)

Standard InChI Key:  WXZOESBZOHFYIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1571747

   ---

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: 272.26

Molecular Weight (Monoisotopic): 272.0909

AlogP: 1.17

#Rotatable Bonds: 3

Polar Surface Area: 93.03

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.79

CX Basic pKa: 4.05

CX LogP: 1.64

CX LogD: 0.45

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

2. Carter DM, Specker E, Małecki PH, Przygodda J, Dudaniec K, Weiss MS, Heinemann U, Nazaré M, Gohlke U..  (2021)  Enhanced Properties of a Benzimidazole Benzylpyrazole Lysine Demethylase Inhibitor: Mechanism-of-Action, Binding Site Analysis, and Activity in Cellular Models of Prostate Cancer.,  64  (19.0): [PMID:34555281] [10.1021/acs.jmedchem.1c00693]

3. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays