methyl 2-{3-[4-(aminomethyl)-1-{6-fluoro-5H,6H,7H,8H,9H-pyrimido[4,5-b]indol-4-yl}piperidine-4-amido]phenyl}acetate

ID: ALA5269145

Chembl Id: CHEMBL5269145

Max Phase: Preclinical

Molecular Formula: C26H31FN6O3

Molecular Weight: 494.57

Names and Identifiers

Canonical SMILES:  COC(=O)Cc1cccc(NC(=O)C2(CN)CCN(c3ncnc4[nH]c5c(c34)CC(F)CC5)CC2)c1

Standard InChI:  InChI=1S/C26H31FN6O3/c1-36-21(34)12-16-3-2-4-18(11-16)31-25(35)26(14-28)7-9-33(10-8-26)24-22-19-13-17(27)5-6-20(19)32-23(22)29-15-30-24/h2-4,11,15,17H,5-10,12-14,28H2,1H3,(H,31,35)(H,29,30,32)

Standard InChI Key:  BFGOZASAFXOVMV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269145

   ---

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: 494.57

Molecular Weight (Monoisotopic): 494.2442

AlogP: 2.68

#Rotatable Bonds: 6

Polar Surface Area: 126.23

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.61

CX Basic pKa: 9.16

CX LogP: 2.40

CX LogD: 0.63

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -0.80

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