2-Morpholinoethyl (1-(4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-2,2,2-trichloroethyl)carbamate

ID: ALA4546203

Chembl Id: CHEMBL4546203

PubChem CID: 155553472

Max Phase: Preclinical

Molecular Formula: C14H18Cl3N7O3

Molecular Weight: 438.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1cnn2C(NC(=O)OCCN1CCOCC1)C(Cl)(Cl)Cl

Standard InChI:  InChI=1S/C14H18Cl3N7O3/c15-14(16,17)12(24-11-9(7-21-24)10(18)19-8-20-11)22-13(25)27-6-3-23-1-4-26-5-2-23/h7-8,12H,1-6H2,(H,22,25)(H2,18,19,20)

Standard InChI Key:  WLGVSTHXPDDJQK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4546203

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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: 438.70

Molecular Weight (Monoisotopic): 437.0537

AlogP: 1.34

#Rotatable Bonds: 5

Polar Surface Area: 120.42

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.03

CX Basic pKa: 6.16

CX LogP: 0.97

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.32

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