2-Morpholinoethyl (2,2,2-trichloro-1-(2,6-diamino-9H-purin-9-yl)ethyl)carbamate

ID: ALA4565643

Chembl Id: CHEMBL4565643

PubChem CID: 155558575

Max Phase: Preclinical

Molecular Formula: C14H19Cl3N8O3

Molecular Weight: 453.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(N)c2ncn(C(NC(=O)OCCN3CCOCC3)C(Cl)(Cl)Cl)c2n1

Standard InChI:  InChI=1S/C14H19Cl3N8O3/c15-14(16,17)11(23-13(26)28-6-3-24-1-4-27-5-2-24)25-7-20-8-9(18)21-12(19)22-10(8)25/h7,11H,1-6H2,(H,23,26)(H4,18,19,21,22)

Standard InChI Key:  FXJQPYULUVMPQH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4565643

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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: 453.72

Molecular Weight (Monoisotopic): 452.0646

AlogP: 0.92

#Rotatable Bonds: 5

Polar Surface Area: 146.44

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.17

CX Basic pKa: 6.35

CX LogP: 0.88

CX LogD: 0.85

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -1.06

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