N-(5-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)-2-methylphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarboxamide

ID: ALA4559599

PubChem CID: 155557982

Max Phase: Preclinical

Molecular Formula: C25H20ClF3N6O2

Molecular Weight: 528.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1

Standard InChI:  InChI=1S/C25H20ClF3N6O2/c1-13-2-3-15(34-23(37)33-14-4-5-18(26)17(10-14)25(27,28)29)11-19(13)35-22(36)24(7-8-24)20-16-6-9-30-21(16)32-12-31-20/h2-6,9-12H,7-8H2,1H3,(H,35,36)(H,30,31,32)(H2,33,34,37)

Standard InChI Key:  HUUUALQMTYEFAV-UHFFFAOYSA-N

Molfile:  

 
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   37.0157   -4.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   42.6712   -1.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4559599

   ---

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: 528.92

Molecular Weight (Monoisotopic): 528.1288

AlogP: 6.25

#Rotatable Bonds: 5

Polar Surface Area: 111.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.47

CX Basic pKa: 4.14

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -1.40

References

1. Wang L, Zhang Y, Zhang Q, Zhu G, Zhang Z, Duan C, Lu T, Tang W..  (2019)  Discovery of potent Pan-Raf inhibitors with increased solubility to overcome drug resistance.,  163  [PMID:30529543] [10.1016/j.ejmech.2018.11.033]

Source

Source(1):

• Scientific Literature