ID: ALA4793238

Max Phase: Preclinical

Molecular Formula: C23H25N7O2

Molecular Weight: 431.50

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccccc1NC(=O)N2

Standard InChI:  InChI=1S/C23H25N7O2/c1-29-9-11-30(12-10-29)15-7-8-18(20(13-15)32-2)25-22-24-14-19-21(28-22)16-5-3-4-6-17(16)26-23(31)27-19/h3-8,13-14H,9-12H2,1-2H3,(H,24,25,28)(H2,26,27,31)

Standard InChI Key:  JOBYLQCEIUUKAR-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: 431.50

Molecular Weight (Monoisotopic): 431.2070

AlogP: 3.61

#Rotatable Bonds: 4

Polar Surface Area: 94.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.72

CX Basic pKa: 7.84

CX LogP: 3.17

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.19

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