2-(Pyridin-2-yl)ethyl (2,2,2-trichloro-1-(4-((2,2,2-trichloro-1-(((2-(pyridin-2-yl)ethoxy)carbonyl)amino)ethyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)carbamate

ID: ALA4586943

Chembl Id: CHEMBL4586943

PubChem CID: 155566543

Max Phase: Preclinical

Molecular Formula: C25H23Cl6N9O4

Molecular Weight: 726.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC(Nc1ncnc2c1cnn2C(NC(=O)OCCc1ccccn1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)OCCc1ccccn1

Standard InChI:  InChI=1S/C25H23Cl6N9O4/c26-24(27,28)20(38-22(41)43-11-7-15-5-1-3-9-32-15)37-18-17-13-36-40(19(17)35-14-34-18)21(25(29,30)31)39-23(42)44-12-8-16-6-2-4-10-33-16/h1-6,9-10,13-14,20-21H,7-8,11-12H2,(H,38,41)(H,39,42)(H,34,35,37)

Standard InChI Key:  CYBNDCNOPMECAE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4586943

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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: 726.24

Molecular Weight (Monoisotopic): 723.0004

AlogP: 5.53

#Rotatable Bonds: 11

Polar Surface Area: 158.07

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.55

CX Basic pKa: 4.82

CX LogP: 4.67

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -1.02

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