ID: ALA1922005

Max Phase: Preclinical

Molecular Formula: C24H29N5O

Molecular Weight: 403.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Nc2nc(Nc3cc(C)ccc3C)cc(N3CCCCC3)n2)cc1

Standard InChI:  InChI=1S/C24H29N5O/c1-17-7-8-18(2)21(15-17)26-22-16-23(29-13-5-4-6-14-29)28-24(27-22)25-19-9-11-20(30-3)12-10-19/h7-12,15-16H,4-6,13-14H2,1-3H3,(H2,25,26,27,28)

Standard InChI Key:  UKYLUXXNDWLQQH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 403.53

Molecular Weight (Monoisotopic): 403.2372

AlogP: 5.58

#Rotatable Bonds: 6

Polar Surface Area: 62.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.41

CX LogP: 6.62

CX LogD: 6.62

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.67

References

1. Sagi VN, Liu T, Lu X, Bartfai T, Roberts E..  (2011)  Synthesis and biological evaluation of novel pyrimidine derivatives as sub-micromolar affinity ligands of GalR2.,  21  (23): [PMID:22018787] [10.1016/j.bmcl.2011.09.033]

Source

Source(1):

• Scientific Literature