3-{[(3-fluoro-4-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}phenyl)carbamoyl]amino}-N-(propan-2-yl)benzamide

ID: ALA5286659

Chembl Id: CHEMBL5286659

Max Phase: Preclinical

Molecular Formula: C24H23FN6O2

Molecular Weight: 446.49

Names and Identifiers

Canonical SMILES:  Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(C(=O)NC(C)C)c4)cc3F)c12

Standard InChI:  InChI=1S/C24H23FN6O2/c1-13(2)29-23(32)15-5-4-6-16(9-15)30-24(33)31-17-7-8-18(19(25)10-17)21-20-14(3)11-26-22(20)28-12-27-21/h4-13H,1-3H3,(H,29,32)(H,26,27,28)(H2,30,31,33)

Standard InChI Key:  UIVVRYOORUQDIX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286659

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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: 446.49

Molecular Weight (Monoisotopic): 446.1867

AlogP: 4.85

#Rotatable Bonds: 5

Polar Surface Area: 111.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.16

CX Basic pKa: 3.32

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -1.36

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