ID: ALA4744309

Max Phase: Preclinical

Molecular Formula: C24H27N7O2

Molecular Weight: 445.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1cccc(C)c1NC(=O)N2

Standard InChI:  InChI=1S/C24H27N7O2/c1-15-5-4-6-17-21(15)29-24(32)27-19-14-25-23(28-22(17)19)26-18-8-7-16(13-20(18)33-3)31-11-9-30(2)10-12-31/h4-8,13-14H,9-12H2,1-3H3,(H,25,26,28)(H2,27,29,32)

Standard InChI Key:  CQQMBQFRNMNFFJ-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: 445.53

Molecular Weight (Monoisotopic): 445.2226

AlogP: 3.91

#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: 12.75

CX Basic pKa: 7.84

CX LogP: 3.68

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

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