SID4261870

ID: ALA1490891

Chembl Id: CHEMBL1490891

PubChem CID: 755499

Max Phase: Preclinical

Molecular Formula: C15H16N4O3

Molecular Weight: 300.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Cn1cnc2c(C#N)c3n(c2c1=O)CCCCC3

Standard InChI:  InChI=1S/C15H16N4O3/c1-22-12(20)8-18-9-17-13-10(7-16)11-5-3-2-4-6-19(11)14(13)15(18)21/h9H,2-6,8H2,1H3

Standard InChI Key:  WKXPCJKIDNWPNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1490891

   methyl (11-cyano-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepin-3-yl)acetate

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: 300.32

Molecular Weight (Monoisotopic): 300.1222

AlogP: 0.97

#Rotatable Bonds: 2

Polar Surface Area: 89.91

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.70

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays