ID: ALA5279106

Max Phase: Preclinical

Molecular Formula: C17H22BrNSe

Molecular Weight: 399.23

Representations

Canonical SMILES:  Brc1ccc2cc(CNC3CCCCCCC3)[se]c2c1

Standard InChI:  InChI=1S/C17H22BrNSe/c18-14-9-8-13-10-16(20-17(13)11-14)12-19-15-6-4-2-1-3-5-7-15/h8-11,15,19H,1-7,12H2

Standard InChI Key:  GKNGVXPGSFQMKE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 399.23

Molecular Weight (Monoisotopic): 399.0101

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Tan YJ, Li M, Gunawan GA, Nyantakyi SA, Dick T, Go ML, Lam Y..  (2021)  Amide-Amine Replacement in Indole-2-carboxamides Yields Potent Mycobactericidal Agents with Improved Water Solubility.,  12  (5.0): [PMID:34055215] [10.1021/acsmedchemlett.0c00588]

Source

Source(1):

• Scientific Literature