SID49819822

ID: ALA1308521

Chembl Id: CHEMBL1308521

Cas Number: 848730-97-2

PubChem CID: 4264319

Max Phase: Preclinical

Molecular Formula: C29H34N6O4

Molecular Weight: 530.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCN3CCOCC3)c2=N)cc1

Standard InChI:  InChI=1S/C29H34N6O4/c1-20-5-3-13-35-26(20)32-27-24(29(35)37)19-23(25(30)34(27)14-4-12-33-15-17-39-18-16-33)28(36)31-11-10-21-6-8-22(38-2)9-7-21/h3,5-9,13,19,30H,4,10-12,14-18H2,1-2H3,(H,31,36)

Standard InChI Key:  DSGXRDCOIHRDKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1308521

   6-imino-N-[2-(4-methoxyphenyl)ethyl]-11-methyl-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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: 530.63

Molecular Weight (Monoisotopic): 530.2642

AlogP: 2.14

#Rotatable Bonds: 9

Polar Surface Area: 113.95

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.54

CX LogP: 1.54

CX LogD: 1.10

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.44

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays