ID: ALA5269051

Max Phase: Preclinical

Molecular Formula: C19H21NOSe

Molecular Weight: 358.34

Representations

Canonical SMILES:  O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2[se]1

Standard InChI:  InChI=1S/C19H21NOSe/c21-18(17-8-15-3-1-2-4-16(15)22-17)20-19-9-12-5-13(10-19)7-14(6-12)11-19/h1-4,8,12-14H,5-7,9-11H2,(H,20,21)

Standard InChI Key:  UYJDPCWIYHEKQT-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: 358.34

Molecular Weight (Monoisotopic): 359.0788

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