3-(4-(aminomethyl)-1-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamido)phenyl dimethylcarbamate

ID: ALA3799326

Chembl Id: CHEMBL3799326

PubChem CID: 127047919

Max Phase: Preclinical

Molecular Formula: C24H31N7O3

Molecular Weight: 465.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c2c1C

Standard InChI:  InChI=1S/C24H31N7O3/c1-15-16(2)28-20-19(15)21(27-14-26-20)31-10-8-24(13-25,9-11-31)22(32)29-17-6-5-7-18(12-17)34-23(33)30(3)4/h5-7,12,14H,8-11,13,25H2,1-4H3,(H,29,32)(H,26,27,28)

Standard InChI Key:  BOOROEDYUBEHOH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3799326

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 465.56

Molecular Weight (Monoisotopic): 465.2488

AlogP: 2.82

#Rotatable Bonds: 5

Polar Surface Area: 129.47

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.36

CX Basic pKa: 9.16

CX LogP: 2.33

CX LogD: 0.56

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.53

Np Likeness Score: -1.14

References

1. Alen J, Bourin A, Boland S, Geraets J, Schroeders P, Defert O.  (2016)  Tetrahydro-pyrimido-indoles as selective LIMK inhibitors: synthesis, selectivity profiling and structureactivity studies,  7  (3): [10.1039/C5MD00473J]

2. 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