ID: ALA4798452

Max Phase: Preclinical

Molecular Formula: C25H29N7O3

Molecular Weight: 475.55

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H29N7O3/c1-16-3-5-18-20(13-16)28-25(34)29-21-15-26-24(30-23(18)21)27-19-6-4-17(14-22(19)35-2)32-9-7-31(8-10-32)11-12-33/h3-6,13-15,33H,7-12H2,1-2H3,(H,26,27,30)(H2,28,29,34)

Standard InChI Key:  KBUZQXWVPVUGAI-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: 475.55

Molecular Weight (Monoisotopic): 475.2332

AlogP: 3.28

#Rotatable Bonds: 6

Polar Surface Area: 114.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.72

CX Basic pKa: 7.67

CX LogP: 2.99

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.29

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