ID: ALA5085430

Max Phase: Preclinical

Molecular Formula: C23H30BrN7O2

Molecular Weight: 516.44

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)C1CCC1

Standard InChI:  InChI=1S/C23H30BrN7O2/c24-19-15-27-22(30-20(19)25-10-5-11-26-21(32)16-6-3-7-16)28-17-8-4-9-18(14-17)29-23(33)31-12-1-2-13-31/h4,8-9,14-16H,1-3,5-7,10-13H2,(H,26,32)(H,29,33)(H2,25,27,28,30)

Standard InChI Key:  ZSZOBRBJIJWWHH-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: 516.44

Molecular Weight (Monoisotopic): 515.1644

AlogP: 4.33

#Rotatable Bonds: 9

Polar Surface Area: 111.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.87

CX Basic pKa: 3.62

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.79

References

1. Drewry DH, Annor-Gyamfi JK, Wells CI, Pickett JE, Dederer V, Preuss F, Mathea S, Axtman AD..  (2022)  Identification of Pyrimidine-Based Lead Compounds for Understudied Kinases Implicated in Driving Neurodegeneration.,  65  (2.0): [PMID:34333981] [10.1021/acs.jmedchem.1c00440]

Source

Source(1):

• Scientific Literature