ID: ALA5278413

Max Phase: Preclinical

Molecular Formula: C17H22N2O2

Molecular Weight: 286.38

Representations

Canonical SMILES:  O=C(NC1CCCCCCC1)c1cc2ccc(O)cc2[nH]1

Standard InChI:  InChI=1S/C17H22N2O2/c20-14-9-8-12-10-16(19-15(12)11-14)17(21)18-13-6-4-2-1-3-5-7-13/h8-11,13,19-20H,1-7H2,(H,18,21)

Standard InChI Key:  DUYZIGZRKBIRDB-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: 286.38

Molecular Weight (Monoisotopic): 286.1681

AlogP: 3.72

#Rotatable Bonds: 2

Polar Surface Area: 65.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.51

CX Basic pKa:

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.44

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