1-(4-chlorophenyl)-3-(4-{5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3-fluorophenyl)-1-(2-methoxyethyl)urea

ID: ALA5289711

Chembl Id: CHEMBL5289711

Max Phase: Preclinical

Molecular Formula: C24H23ClFN5O2

Molecular Weight: 467.93

Names and Identifiers

Canonical SMILES:  COCCN(C(=O)Nc1ccc(-c2ncnc3[nH]c(C)c(C)c23)c(F)c1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C24H23ClFN5O2/c1-14-15(2)29-23-21(14)22(27-13-28-23)19-9-6-17(12-20(19)26)30-24(32)31(10-11-33-3)18-7-4-16(25)5-8-18/h4-9,12-13H,10-11H2,1-3H3,(H,30,32)(H,27,28,29)

Standard InChI Key:  VQHGDXMYVQKSBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289711

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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: 467.93

Molecular Weight (Monoisotopic): 467.1524

AlogP: 5.72

#Rotatable Bonds: 6

Polar Surface Area: 83.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.26

CX Basic pKa: 3.23

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.61

References

1. Manetti F..  (2018)  Recent advances in the rational design and development of LIM kinase inhibitors are not enough to enter clinical trials.,  155  [PMID:29908439] [10.1016/j.ejmech.2018.06.016]

Source

Source(1):

• Scientific Literature