2-(Pyridin-2-yl)ethyl (2,2,2-trichloro-1-(4-hydroxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)carbamate

ID: ALA4466491

Chembl Id: CHEMBL4466491

PubChem CID: 155531684

Max Phase: Preclinical

Molecular Formula: C15H13Cl3N6O3

Molecular Weight: 431.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC(n1ncc2c(O)ncnc21)C(Cl)(Cl)Cl)OCCc1ccccn1

Standard InChI:  InChI=1S/C15H13Cl3N6O3/c16-15(17,18)13(24-11-10(7-22-24)12(25)21-8-20-11)23-14(26)27-6-4-9-3-1-2-5-19-9/h1-3,5,7-8,13H,4,6H2,(H,23,26)(H,20,21,25)

Standard InChI Key:  IDMPAWGBFYHPQJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4466491

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.67

Molecular Weight (Monoisotopic): 430.0115

AlogP: 2.76

#Rotatable Bonds: 5

Polar Surface Area: 115.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.58

CX Basic pKa: 4.52

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.35

References

1. Huang P, Le X, Huang F, Yang J, Yang H, Ma J, Hu G, Li Q, Chen Z..  (2020)  Discovery of a Dual Tubulin Polymerization and Cell Division Cycle 20 Homologue Inhibitor via Structural Modification on Apcin.,  63  (9): [PMID:32290657] [10.1021/acs.jmedchem.9b02097]

Source

Source(1):

• Scientific Literature