SID131460766

ID: ALA2134191

Chembl Id: CHEMBL2134191

PubChem CID: 54665253

Max Phase: Preclinical

Molecular Formula: C25H24FN3O2

Molecular Weight: 417.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)c2ccncc2)[C@@H]1CO

Standard InChI:  InChI=1S/C25H24FN3O2/c1-28-22-6-5-18(17-3-2-4-19(26)13-17)14-21(22)24-20(23(28)15-30)9-12-29(24)25(31)16-7-10-27-11-8-16/h2-8,10-11,13-14,20,23-24,30H,9,12,15H2,1H3/t20-,23+,24-/m1/s1

Standard InChI Key:  YTRWLKBZDOOEIO-FGCOXFRFSA-N

Alternative Forms

1. Parent:

   

   ALA2134191

   [(3aS,4R,9bR)-8-(3-fluorophenyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyridin-4-ylmethanone

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: 417.48

Molecular Weight (Monoisotopic): 417.1853

AlogP: 3.90

#Rotatable Bonds: 3

Polar Surface Area: 56.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.37

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.70

Np Likeness Score: -0.42

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays