SID26725179

ID: ALA1445030

Chembl Id: CHEMBL1445030

PubChem CID: 16745474

Max Phase: Preclinical

Molecular Formula: C25H26N4O5

Molecular Weight: 462.51

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)c2ccc(OC)cc2)C3)c1

Standard InChI:  InChI=1S/C25H26N4O5/c1-15(2)23(31)27-18-6-4-5-17(11-18)20-12-25(34-28-20)13-21(22(26)30)29(14-25)24(32)16-7-9-19(33-3)10-8-16/h4-11,21H,1,12-14H2,2-3H3,(H2,26,30)(H,27,31)/t21-,25?/m0/s1

Standard InChI Key:  UCJSFGSXJHAGIJ-BWDMCYIDSA-N

Alternative Forms

1. Parent:

   

   ALA1445030

   (8S)-7-(4-methoxybenzoyl)-3-[3-(2-methylprop-2-enoylamino)phenyl]-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: 462.51

Molecular Weight (Monoisotopic): 462.1903

AlogP: 2.47

#Rotatable Bonds: 6

Polar Surface Area: 123.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.70

CX LogP: 1.94

CX LogD: 1.94

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.64

Np Likeness Score: -0.75

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays