SID26661996

ID: ALA1511743

Chembl Id: CHEMBL1511743

PubChem CID: 3776127

Max Phase: Preclinical

Molecular Formula: C23H24N4O6

Molecular Weight: 452.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCN2C(=O)NC(=O)/C(=C\Nc3ccc(NC(C)=O)cc3)C2=O)cc1OC

Standard InChI:  InChI=1S/C23H24N4O6/c1-14(28)25-17-7-5-16(6-8-17)24-13-18-21(29)26-23(31)27(22(18)30)11-10-15-4-9-19(32-2)20(12-15)33-3/h4-9,12-13,24H,10-11H2,1-3H3,(H,25,28)(H,26,29,31)/b18-13+

Standard InChI Key:  YIYRLFJOQLGDMQ-QGOAFFKASA-N

Alternative Forms

1. Parent:

   

   ALA1511743

   N-[4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methylamino]phenyl]acetamide

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: 452.47

Molecular Weight (Monoisotopic): 452.1696

AlogP: 2.28

#Rotatable Bonds: 8

Polar Surface Area: 126.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.06

CX Basic pKa: ┄

CX LogP: 1.18

CX LogD: 0.69

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.12

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays