ID: ALA475331

Max Phase: Preclinical

Molecular Formula: C13H17N5

Molecular Weight: 243.31

Molecule Type: Small molecule

Representations

Synonyms (1): VUF-10147
Synonyms from Alternative Forms(1):

Canonical SMILES:  CN1CCN(c2nc(N)c3ccccc3n2)CC1

Standard InChI:  InChI=1S/C13H17N5/c1-17-6-8-18(9-7-17)13-15-11-5-3-2-4-10(11)12(14)16-13/h2-5H,6-9H2,1H3,(H2,14,15,16)

Standard InChI Key:  KJVGBWURWKYDCH-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: 243.31

Molecular Weight (Monoisotopic): 243.1484

AlogP: 0.96

#Rotatable Bonds: 1

Polar Surface Area: 58.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.43

CX LogP: 1.82

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.81

Np Likeness Score: -1.38

References

1. Smits RA, de Esch IJ, Zuiderveld OP, Broeker J, Sansuk K, Guaita E, Coruzzi G, Adami M, Haaksma E, Leurs R..  (2008)  Discovery of quinazolines as histamine H4 receptor inverse agonists using a scaffold hopping approach.,  51  (24): [PMID:19053770] [10.1021/jm800876b]

2. Smits RA, Adami M, Istyastono EP, Zuiderveld OP, van Dam CM, de Kanter FJ, Jongejan A, Coruzzi G, Leurs R, de Esch IJ..  (2010)  Synthesis and QSAR of quinazoline sulfonamides as highly potent human histamine H4 receptor inverse agonists.,  53  (6): [PMID:20192225] [10.1021/jm901379s]

3. Verheij MH, Thompson AJ, van Muijlwijk-Koezen JE, Lummis SC, Leurs R, de Esch IJ..  (2012)  Design, synthesis, and structure-activity relationships of highly potent 5-HT₃ receptor ligands.,  55  (20): [PMID:23006041] [10.1021/jm300801u]

4. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library