ID: ALA4744937

Max Phase: Preclinical

Molecular Formula: C26H29N7O2

Molecular Weight: 471.57

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccc(C3CC3)cc1NC(=O)N2

Standard InChI:  InChI=1S/C26H29N7O2/c1-32-9-11-33(12-10-32)18-6-8-20(23(14-18)35-2)28-25-27-15-22-24(31-25)19-7-5-17(16-3-4-16)13-21(19)29-26(34)30-22/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,27,28,31)(H2,29,30,34)

Standard InChI Key:  KAQILCGDLRRVOJ-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: 471.57

Molecular Weight (Monoisotopic): 471.2383

AlogP: 4.48

#Rotatable Bonds: 5

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: 3.95

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -1.02

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