ID: ALA4788961

Max Phase: Preclinical

Molecular Formula: C24H27N7O2

Molecular Weight: 445.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(Nc2ncc3c(n2)-c2ccc(C)cc2NC(=O)N3)ccc1N1CCN(C)CC1

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

Standard InChI Key:  BUCZNRQLDOKWFS-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: 12.73

CX Basic pKa: 7.54

CX LogP: 3.68

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.27

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