SID4255738

ID: ALA1331080

Chembl Id: CHEMBL1331080

Cas Number: 78650-14-3

PubChem CID: 2983796

Max Phase: Preclinical

Molecular Formula: C14H17N5

Molecular Weight: 255.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC1=NC2(CCCCC2)n2c(nc3ccccc32)N1

Standard InChI:  InChI=1S/C14H17N5/c15-12-17-13-16-10-6-2-3-7-11(10)19(13)14(18-12)8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2,(H3,15,16,17,18)

Standard InChI Key:  WJHPMVORJRMNFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1331080

   1'H-spiro[cyclohexane-1,4'-[1,3,5]triazino[1,2-a]benzimidazol]-2'-amine

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

Calculated Properties

Molecular Weight: 255.32

Molecular Weight (Monoisotopic): 255.1484

AlogP: 2.39

#Rotatable Bonds: ┄

Polar Surface Area: 68.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 3.04

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: -0.46

References

1. PubChem BioAssay data set, 

2. Soliman AM, Mohamed SK, El Remaily MA, Abdel-Ghany H..  (2012)  Synthesis and biological activity of dihydroimidazole and 3,4-dihydrobenzo[4,5]imidazo[1,2-a][1,3,5]triazins.,  47  [PMID:22093758] [10.1016/j.ejmech.2011.10.034]

3. Zhou Y, Ma J, Lin X, Huang XP, Wu K, Huang N..  (2016)  Structure-Based Discovery of Novel and Selective 5-Hydroxytryptamine 2B Receptor Antagonists for the Treatment of Irritable Bowel Syndrome.,  59  (2): [PMID:26700945] [10.1021/acs.jmedchem.5b01631]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays