1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(6-quinolyloxy)phenyl]urea

ID: ALA5181260

PubChem CID: 134294499

Max Phase: Preclinical

Molecular Formula: C29H28F3N5O2

Molecular Weight: 535.57

Names and Identifiers

Canonical SMILES:  CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C29H28F3N5O2/c1-36-13-15-37(16-14-36)19-21-4-5-23(18-26(21)29(30,31)32)35-28(38)34-22-6-8-24(9-7-22)39-25-10-11-27-20(17-25)3-2-12-33-27/h2-12,17-18H,13-16,19H2,1H3,(H2,34,35,38)

Standard InChI Key:  JWDIICDIOIJDNV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5181260

   ---

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: 535.57

Molecular Weight (Monoisotopic): 535.2195

AlogP: 6.44

#Rotatable Bonds: 6

Polar Surface Area: 69.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.53

CX Basic pKa: 7.62

CX LogP: 5.44

CX LogD: 5.02

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.50

References

1. Phadke S, Lopez-Barcons L, Vandecan N, Wu Z, Johnson TK, Lachacz EJ, Merajver SD, Soellner MB..  (2022)  Insights into the modular design of kinase inhibitors and application to Abl and Axl.,  13  (1.0): [PMID:35224497] [10.1039/d1md00296a]

Source

Source(1):

• Scientific Literature