NA

ID: ALA3828508

Chembl Id: CHEMBL3828508

Cas Number: 353484-30-7

PubChem CID: 2859016

Max Phase: Preclinical

Molecular Formula: C19H18BrNO2

Molecular Weight: 372.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C1C2CC=CC2c2cc(Br)cc3c2N1CC1CC=CC31

Standard InChI:  InChI=1S/C19H18BrNO2/c20-11-7-15-12-4-1-3-10(12)9-21-17(15)16(8-11)13-5-2-6-14(13)18(21)19(22)23/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)

Standard InChI Key:  LBDYSHXIVYPQCI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3828508

   2-Bromo-3b,6,6a,7,9,9a,10,12a-octahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-7-carboxylic acid

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: 372.26

Molecular Weight (Monoisotopic): 371.0521

AlogP: 4.06

#Rotatable Bonds: 1

Polar Surface Area: 40.54

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.55

CX Basic pKa: ┄

CX LogP: 4.05

CX LogD: 0.69

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: 0.34

References

1. Zhou Y, Nie T, Zhang Y, Song M, Li K, Ding M, Ding K, Wu D, Xu Y..  (2016)  The discovery of novel and selective fatty acid binding protein 4 inhibitors by virtual screening and biological evaluation.,  24  (18): [PMID:27460668] [10.1016/j.bmc.2016.07.022]

Source

Source(1):

• Scientific Literature