(Z)-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-N'-(4-(diethylamino)-2-hydroxybenzylidene)-1H-1,2,3-triazole-4-carbohydrazide

ID: ALA4532077

Chembl Id: CHEMBL4532077

PubChem CID: 135508974

Max Phase: Preclinical

Molecular Formula: C23H32N10O3

Molecular Weight: 496.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCCC2)c(O)c1

Standard InChI:  InChI=1S/C23H32N10O3/c1-3-32(4-2)17-10-9-16(19(34)13-17)14-25-27-23(35)20-18(15-31-11-7-5-6-8-12-31)33(30-26-20)22-21(24)28-36-29-22/h9-10,13-14,34H,3-8,11-12,15H2,1-2H3,(H2,24,28)(H,27,35)/b25-14-

Standard InChI Key:  DSVPYGXXFOSQNP-QFEZKATASA-N

Alternative Forms

1. Parent:

   

   ALA4532077

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 496.58

Molecular Weight (Monoisotopic): 496.2659

AlogP: 1.92

#Rotatable Bonds: 9

Polar Surface Area: 163.82

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.42

CX Basic pKa: 6.82

CX LogP: 2.52

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -2.13

References

1.  (2016)  Small molecules inhibiting oncoprotein Myc, 

Source

Source(1):

• Patent Bioactivity Data