3-[(3R)-3-methyl-1-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-amido]phenyl N,N-dimethylcarbamate

ID: ALA5268230

Chembl Id: CHEMBL5268230

Max Phase: Preclinical

Molecular Formula: C23H28N6O3

Molecular Weight: 436.52

Names and Identifiers

Canonical SMILES:  Cc1c[nH]c2ncnc(N3CCC(C(=O)Nc4cccc(OC(=O)N(C)C)c4)[C@@H](C)C3)c12

Standard InChI:  InChI=1S/C23H28N6O3/c1-14-11-24-20-19(14)21(26-13-25-20)29-9-8-18(15(2)12-29)22(30)27-16-6-5-7-17(10-16)32-23(31)28(3)4/h5-7,10-11,13,15,18H,8-9,12H2,1-4H3,(H,27,30)(H,24,25,26)/t15-,18?/m0/s1

Standard InChI Key:  VCYAIYACPTUHNX-BUSXIPJBSA-N

Alternative Forms

1. Parent:

   

   ALA5268230

   ---

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: 436.52

Molecular Weight (Monoisotopic): 436.2223

AlogP: 3.43

#Rotatable Bonds: 4

Polar Surface Area: 103.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.53

CX Basic pKa: 6.23

CX LogP: 3.33

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: -1.17

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