ID: ALA5268315

Max Phase: Preclinical

Molecular Formula: C18H24N2O2

Molecular Weight: 300.40

Representations

Canonical SMILES:  COc1ccc2cc(C(=O)NC3CCCCCCC3)[nH]c2c1

Standard InChI:  InChI=1S/C18H24N2O2/c1-22-15-10-9-13-11-17(20-16(13)12-15)18(21)19-14-7-5-3-2-4-6-8-14/h9-12,14,20H,2-8H2,1H3,(H,19,21)

Standard InChI Key:  MGTKJQULBDJGEO-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: 300.40

Molecular Weight (Monoisotopic): 300.1838

AlogP: 4.02

#Rotatable Bonds: 3

Polar Surface Area: 54.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.90

Np Likeness Score: -0.80

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