ID: ALA4744202

Max Phase: Preclinical

Molecular Formula: C23H24FN7O2

Molecular Weight: 449.49

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1cc(F)ccc1NC(=O)N2

Standard InChI:  InChI=1S/C23H24FN7O2/c1-30-7-9-31(10-8-30)15-4-6-18(20(12-15)33-2)26-22-25-13-19-21(29-22)16-11-14(24)3-5-17(16)27-23(32)28-19/h3-6,11-13H,7-10H2,1-2H3,(H,25,26,29)(H2,27,28,32)

Standard InChI Key:  SAQDWWGOMQKVQN-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: 449.49

Molecular Weight (Monoisotopic): 449.1976

AlogP: 3.74

#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: 12.76

CX Basic pKa: 7.84

CX LogP: 3.31

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.40

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