2-(Pyridin-2-yl)ethyl (1-(6-amino-2-fluoro-9H-purin-9-yl)-2,2,2-trichloroethyl)carbamate

ID: ALA4574837

Chembl Id: CHEMBL4574837

PubChem CID: 155560939

Max Phase: Preclinical

Molecular Formula: C15H13Cl3FN7O2

Molecular Weight: 448.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(F)nc2c1ncn2C(NC(=O)OCCc1ccccn1)C(Cl)(Cl)Cl

Standard InChI:  InChI=1S/C15H13Cl3FN7O2/c16-15(17,18)12(25-14(27)28-6-4-8-3-1-2-5-21-8)26-7-22-9-10(20)23-13(19)24-11(9)26/h1-3,5,7,12H,4,6H2,(H,25,27)(H2,20,23,24)

Standard InChI Key:  ZCBXDBMFSLEIAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4574837

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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: 448.67

Molecular Weight (Monoisotopic): 447.0180

AlogP: 2.78

#Rotatable Bonds: 5

Polar Surface Area: 120.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.54

CX Basic pKa: 4.52

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -0.94

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