SID24274341

ID: ALA1358481

Chembl Id: CHEMBL1358481

Cas Number: 433956-64-0

PubChem CID: 1636477

Max Phase: Preclinical

Molecular Formula: C23H28N6O5

Molecular Weight: 468.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc(Nc3ccc(OC)cc3OC)nc(N3CCOCC3)n2)c(OC)c1

Standard InChI:  InChI=1S/C23H28N6O5/c1-30-15-5-7-17(19(13-15)32-3)24-21-26-22(28-23(27-21)29-9-11-34-12-10-29)25-18-8-6-16(31-2)14-20(18)33-4/h5-8,13-14H,9-12H2,1-4H3,(H2,24,25,26,27,28)

Standard InChI Key:  OAVZJBXWNWSMDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1358481

   N2,N4-bis(2,4-dimethoxyphenyl)-6-morpholino-1,3,5-triazine-2,4-diamine

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: 468.51

Molecular Weight (Monoisotopic): 468.2121

AlogP: 3.23

#Rotatable Bonds: 9

Polar Surface Area: 112.12

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.96

CX Basic pKa: 5.44

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.07

References

1. PubChem BioAssay data set, 

2. Nuth M, Huang L, Saw YL, Schormann N, Chattopadhyay D, Ricciardi RP..  (2011)  Identification of inhibitors that block vaccinia virus infection by targeting the DNA synthesis processivity factor D4.,  54  (9): [PMID:21438571] [10.1021/jm101554k]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays