ID: ALA3357070

Max Phase: Preclinical

Molecular Formula: C25H36N6O2

Molecular Weight: 452.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCCN1CCN(c2ccc(-c3ncc4c(n3)N(CCCN3CCOCC3)CC4)cc2)CC1

Standard InChI:  InChI=1S/C25H36N6O2/c32-17-14-29-10-12-30(13-11-29)23-4-2-21(3-5-23)24-26-20-22-6-9-31(25(22)27-24)8-1-7-28-15-18-33-19-16-28/h2-5,20,32H,1,6-19H2

Standard InChI Key:  VQQGQCSLCPMKAG-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: 452.60

Molecular Weight (Monoisotopic): 452.2900

AlogP: 1.34

#Rotatable Bonds: 8

Polar Surface Area: 68.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.69

CX LogP: 2.38

CX LogD: 1.83

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: -1.48

References

1. Watanabe M, Kasai M, Tomizawa H, Aoki M, Eiho K, Isobe Y, Asano S..  (2014)  Dihydropyrrolo[2,3-d]pyrimidines: Selective Toll-Like Receptor 9 Antagonists from Scaffold Morphing Efforts.,  5  (11): [PMID:25408837] [10.1021/ml5003184]

Source

Source(1):

• Scientific Literature