ID: ALA5090046

Max Phase: Preclinical

Molecular Formula: C26H35N7O2

Molecular Weight: 477.61

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1C1CC1)C1CCC1

Standard InChI:  InChI=1S/C26H35N7O2/c34-24(19-6-3-7-19)28-13-5-12-27-23-22(18-10-11-18)17-29-25(32-23)30-20-8-4-9-21(16-20)31-26(35)33-14-1-2-15-33/h4,8-9,16-19H,1-3,5-7,10-15H2,(H,28,34)(H,31,35)(H2,27,29,30,32)

Standard InChI Key:  YQKQQLKFPBCSDP-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: 477.61

Molecular Weight (Monoisotopic): 477.2852

AlogP: 4.44

#Rotatable Bonds: 10

Polar Surface Area: 111.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.12

CX Basic pKa: 5.16

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.63

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