SID500067

ID: ALA1977600

Chembl Id: CHEMBL1977600

PubChem CID: 368904

Max Phase: Preclinical

Molecular Formula: C53H48N4O6

Molecular Weight: 836.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(C2[C@H]3C(=O)N(c4ccc(Cc5ccc(N6C(=O)[C@@H]7ON(c8ccccc8)C(c8c(C)cc(C)cc8C)[C@@H]7C6=O)cc5)cc4)C(=O)[C@H]3ON2c2ccccc2)c(C)c1

Standard InChI:  InChI=1S/C53H48N4O6/c1-30-25-32(3)42(33(4)26-30)46-44-48(62-56(46)40-13-9-7-10-14-40)52(60)54(50(44)58)38-21-17-36(18-22-38)29-37-19-23-39(24-20-37)55-51(59)45-47(43-34(5)27-31(2)28-35(43)6)57(63-49(45)53(55)61)41-15-11-8-12-16-41/h7-28,44-49H,29H2,1-6H3/t44-,45+,46?,47?,48+,49-

Standard InChI Key:  CUWBOWMMLWOMMM-NFSLIGEQSA-N

Alternative Forms

1. Parent:

   

   ALA1977600

   (3aR,6aS)-5-[4-[[4-[(3aS,6aR)-4,6-dioxo-2-phenyl-3-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]methyl]phenyl]-2-phenyl-3-(2,4,6-trimethylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

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: 836.99

Molecular Weight (Monoisotopic): 836.3574

AlogP: 9.23

#Rotatable Bonds: 8

Polar Surface Area: 99.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.24

CX Basic pKa:

CX LogP: 11.88

CX LogD: 11.82

Aromatic Rings: 6

Heavy Atoms: 63

QED Weighted: 0.14

Np Likeness Score: -0.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays