SID17505651

ID: ALA1549112

Chembl Id: CHEMBL1549112

PubChem CID: 12004623

Max Phase: Preclinical

Molecular Formula: C29H23FN2O3

Molecular Weight: 466.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12

Standard InChI:  InChI=1S/C29H23FN2O3/c1-16-7-9-18(10-8-16)27(34)25-26(17(2)33)32-23-13-12-20(30)15-19(23)11-14-24(32)29(25)21-5-3-4-6-22(21)31-28(29)35/h3-15,24-26H,1-2H3,(H,31,35)/t24-,25+,26-,29-/m1/s1

Standard InChI Key:  GFCNEFJUJNWCDF-GFQWBHFJSA-N

Alternative Forms

1. Parent:

   

   ALA1549112

   (1'S,2'S,3R,3'aR)-1'-acetyl-7'-fluoro-2'-(4-methylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

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: 466.51

Molecular Weight (Monoisotopic): 466.1693

AlogP: 4.70

#Rotatable Bonds: 3

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.05

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.57

Np Likeness Score: -0.37

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays