ID: ALA5075360

Max Phase: Preclinical

Molecular Formula: C23H31N7O2

Molecular Weight: 437.55

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCCCNc1ccnc(Nc2cccc(NC(=O)N3CCCC3)c2)n1)C1CCC1

Standard InChI:  InChI=1S/C23H31N7O2/c31-21(17-6-3-7-17)25-12-5-11-24-20-10-13-26-22(29-20)27-18-8-4-9-19(16-18)28-23(32)30-14-1-2-15-30/h4,8-10,13,16-17H,1-3,5-7,11-12,14-15H2,(H,25,31)(H,28,32)(H2,24,26,27,29)

Standard InChI Key:  PKEYNQACQWYICF-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: 437.55

Molecular Weight (Monoisotopic): 437.2539

AlogP: 3.57

#Rotatable Bonds: 9

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: 12.94

CX Basic pKa: 5.37

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.85

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