ID: ALA3798651

Max Phase: Preclinical

Molecular Formula: C26H32N6O3

Molecular Weight: 476.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)Cc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1

Standard InChI:  InChI=1S/C26H32N6O3/c1-35-21(33)14-17-5-4-6-18(13-17)30-25(34)26(15-27)9-11-32(12-10-26)24-22-19-7-2-3-8-20(19)31-23(22)28-16-29-24/h4-6,13,16H,2-3,7-12,14-15,27H2,1H3,(H,30,34)(H,28,29,31)

Standard InChI Key:  QQXFHZXFOXVCFA-UHFFFAOYSA-N

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

Properties

Molecular Weight: 476.58

Molecular Weight (Monoisotopic): 476.2536

AlogP: 2.74

#Rotatable Bonds: 6

Polar Surface Area: 126.23

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.68

CX Basic pKa: 9.16

CX LogP: 2.89

CX LogD: 1.13

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.47

Np Likeness Score: -0.85

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