ID: ALA1329194

Max Phase: Preclinical

Molecular Formula: C25H33N3O3S

Molecular Weight: 455.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1[S+]2[O-]

Standard InChI:  InChI=1S/C25H33N3O3S/c1-4-15-27(16-5-2)17-9-14-26-24(29)19-12-13-23-21(18-19)28(6-3)25(30)20-10-7-8-11-22(20)32(23)31/h7-8,10-13,18H,4-6,9,14-17H2,1-3H3,(H,26,29)

Standard InChI Key:  JOUOMWRMSLNINZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 455.62

Molecular Weight (Monoisotopic): 455.2243

AlogP: 4.08

#Rotatable Bonds: 10

Polar Surface Area: 75.71

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.33

CX LogP: 3.04

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.12

References

1. PubChem BioAssay data set, 

2. Newton GL, Buchmeier N, La Clair JJ, Fahey RC..  (2011)  Evaluation of NTF1836 as an inhibitor of the mycothiol biosynthetic enzyme MshC in growing and non-replicating Mycobacterium tuberculosis.,  19  (13): [PMID:21665483] [10.1016/j.bmc.2011.05.028]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays