1-(1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl)-3-(3-(trifluoromethyl)phenyl)urea

ID: ALA5271114

Chembl Id: CHEMBL5271114

Max Phase: Preclinical

Molecular Formula: C17H16F3N7O

Molecular Weight: 391.36

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(c2ccc3nncn3n2)C1

Standard InChI:  InChI=1S/C17H16F3N7O/c18-17(19,20)11-2-1-3-12(8-11)22-16(28)23-13-6-7-26(9-13)15-5-4-14-24-21-10-27(14)25-15/h1-5,8,10,13H,6-7,9H2,(H2,22,23,28)

Standard InChI Key:  QRHAQVXPRQBAPR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271114

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 391.36

Molecular Weight (Monoisotopic): 391.1368

AlogP: 2.54

#Rotatable Bonds: 3

Polar Surface Area: 87.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.30

CX Basic pKa: 1.45

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -2.93

References

1. Wu D, Zhang Z, Chen X, Yan Y, Liu X..  (2021)  Angel or Devil ? - CDK8 as the new drug target.,  213  [PMID:33257171] [10.1016/j.ejmech.2020.113043]

Source

Source(1):

• Scientific Literature