ID: ALA3828508

Max Phase: Preclinical

Molecular Formula: C19H18BrNO2

Molecular Weight: 372.26

Molecule Type: Small molecule

Representations

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

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

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: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

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