3,3,3-Trifluoro-1-(4-{[2-({6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl}amino)pyridin-4-yl]methyl}piperazin-1-yl)propan-1-one

ID: ALA4594167

Chembl Id: CHEMBL4594167

PubChem CID: 129261617

Max Phase: Preclinical

Molecular Formula: C25H26F3N9O

Molecular Weight: 525.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1

Standard InChI:  InChI=1S/C25H26F3N9O/c1-29-21-12-19(31-15-32-21)17-2-3-18-20(11-17)34-24(33-18)35-22-10-16(4-5-30-22)14-36-6-8-37(9-7-36)23(38)13-25(26,27)28/h2-5,10-12,15H,6-9,13-14H2,1H3,(H,29,31,32)(H2,30,33,34,35)

Standard InChI Key:  XJXPKTHMXWGQPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4594167

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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: 525.54

Molecular Weight (Monoisotopic): 525.2212

AlogP: 3.80

#Rotatable Bonds: 7

Polar Surface Area: 114.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.74

CX Basic pKa: 6.16

CX LogP: 3.02

CX LogD: 2.98

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -1.52

References

1. Lefranc J, Schulze VK, Hillig RC, Briem H, Prinz F, Mengel A, Heinrich T, Balint J, Rengachari S, Irlbacher H, Stöckigt D, Bömer U, Bader B, Gradl SN, Nising CF, von Nussbaum F, Mumberg D, Panne D, Wengner AM..  (2020)  Discovery of BAY-985, a Highly Selective TBK1/IKKε Inhibitor.,  63  (2): [PMID:31859507] [10.1021/acs.jmedchem.9b01460]

Source

Source(1):

• Scientific Literature