SID26660057

ID: ALA1518604

Chembl Id: CHEMBL1518604

PubChem CID: 16682026

Max Phase: Preclinical

Molecular Formula: C32H32N4O4

Molecular Weight: 536.63

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)CC(c2ccccc2)c2ccccc2)C3)c1

Standard InChI:  InChI=1S/C32H32N4O4/c1-21(2)31(39)34-25-15-9-14-24(16-25)27-18-32(40-35-27)19-28(30(33)38)36(20-32)29(37)17-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-16,26,28H,1,17-20H2,2H3,(H2,33,38)(H,34,39)/t28-,32?/m0/s1

Standard InChI Key:  QMNHDUJCIDOJGW-MLAKCTNMSA-N

Alternative Forms

1. Parent:

   

   ALA1518604

   (8S)-7-(3,3-diphenylpropanoyl)-3-(3-methacrylamidophenyl)-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: 536.63

Molecular Weight (Monoisotopic): 536.2424

AlogP: 4.37

#Rotatable Bonds: 8

Polar Surface Area: 114.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.97

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.42

Np Likeness Score: -0.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays