SID26725192

ID: ALA1464280

Chembl Id: CHEMBL1464280

PubChem CID: 16745487

Max Phase: Preclinical

Molecular Formula: C22H26N4O4

Molecular Weight: 410.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1

Standard InChI:  InChI=1S/C22H26N4O4/c1-13(2)19(28)24-15-6-4-5-14(9-15)16-10-22(30-25-16)11-17(18(23)27)26(12-22)20(29)21(3)7-8-21/h4-6,9,17H,1,7-8,10-12H2,2-3H3,(H2,23,27)(H,24,28)/t17-,22?/m0/s1

Standard InChI Key:  BHFOUJPUZNXZMH-LBOXEOMUSA-N

Alternative Forms

1. Parent:

   

   ALA1464280

   (8S)-3-(3-methacrylamidophenyl)-7-(1-methylcyclopropanecarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-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: 410.47

Molecular Weight (Monoisotopic): 410.1954

AlogP: 1.95

#Rotatable Bonds: 5

Polar Surface Area: 114.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.01

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: -0.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays