ID: ALA4776316

Max Phase: Preclinical

Molecular Formula: C25H28N6O2

Molecular Weight: 444.54

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccc(C)cc1NC(=O)N2

Standard InChI:  InChI=1S/C25H28N6O2/c1-15-4-6-18-20(12-15)28-25(32)29-21-14-26-24(30-23(18)21)27-19-7-5-17(13-22(19)33-3)16-8-10-31(2)11-9-16/h4-7,12-14,16H,8-11H2,1-3H3,(H,26,27,30)(H2,28,29,32)

Standard InChI Key:  ABXLNTJIYQRHEA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 444.54

Molecular Weight (Monoisotopic): 444.2274

AlogP: 4.97

#Rotatable Bonds: 4

Polar Surface Area: 91.41

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.57

CX Basic pKa: 9.07

CX LogP: 4.22

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -0.87

References

1. Li Z,Powell CE,Groendyke BJ,Gero TW,Feru F,Feutrill J,Chen B,Li B,Szabo H,Gray NS,Scott DA.  (2020)  Discovery of a series of benzopyrimidodiazepinone TNK2 inhibitors via scaffold morphing.,  30  (19): [PMID:32739400] [10.1016/j.bmcl.2020.127456]

Source

Source(1):

• Scientific Literature