ID: ALA4544784

Max Phase: Preclinical

Molecular Formula: C20H17BrO5

Molecular Weight: 417.26

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(Br)c3)ccc12

Standard InChI:  InChI=1S/C20H17BrO5/c1-11-15-6-7-17(25-10-13-4-3-5-14(21)8-13)12(2)19(15)26-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)

Standard InChI Key:  STHJGDCGBDTTHP-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 417.26

Molecular Weight (Monoisotopic): 416.0259

AlogP: 4.38

#Rotatable Bonds: 5

Polar Surface Area: 76.74

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.61

CX Basic pKa:

CX LogP: 4.45

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -0.55

References

1. Lee S, Cil O, Haggie PM, Verkman AS..  (2019)  4,8-Dimethylcoumarin Inhibitors of Intestinal Anion Exchanger slc26a3 (Downregulated in Adenoma) for Anti-Absorptive Therapy of Constipation.,  62  (17): [PMID:31389695] [10.1021/acs.jmedchem.9b01192]

2.  (2021)  Slc26a3 inhibitors and use thereof, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data