SID17407750

ID: ALA1477061

Chembl Id: CHEMBL1477061

PubChem CID: 1109408

Max Phase: Preclinical

Molecular Formula: C20H26N6O

Molecular Weight: 366.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)NNc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1

Standard InChI:  InChI=1S/C20H26N6O/c1-15-6-8-16(9-7-15)19(27)24-23-17-14-18(25-10-2-3-11-25)22-20(21-17)26-12-4-5-13-26/h6-9,14H,2-5,10-13H2,1H3,(H,24,27)(H,21,22,23)

Standard InChI Key:  AVHYTXJNAXLTFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1477061

   4-Methyl-benzoic acid N'-(2,6-di-pyrrolidin-1-yl-pyrimidin-4-yl)-hydrazide

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: 366.47

Molecular Weight (Monoisotopic): 366.2168

AlogP: 2.74

#Rotatable Bonds: 5

Polar Surface Area: 73.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.49

CX Basic pKa: 5.81

CX LogP: 4.41

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.79

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays