ID: ALA2393583

Max Phase: Preclinical

Molecular Formula: C25H30N4O

Molecular Weight: 402.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(c1c[nH]nc1-c1ccccc1)N1CCC(CCC(=O)Nc2ccccc2)CC1

Standard InChI:  InChI=1S/C25H30N4O/c1-19(23-18-26-28-25(23)21-8-4-2-5-9-21)29-16-14-20(15-17-29)12-13-24(30)27-22-10-6-3-7-11-22/h2-11,18-20H,12-17H2,1H3,(H,26,28)(H,27,30)

Standard InChI Key:  ODOVTEFMVFIJDE-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: 402.54

Molecular Weight (Monoisotopic): 402.2420

AlogP: 5.27

#Rotatable Bonds: 7

Polar Surface Area: 61.02

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.15

CX LogP: 4.81

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.37

References

1. Koch O, Jäger T, Heller K, Khandavalli PC, Pretzel J, Becker K, Flohé L, Selzer PM..  (2013)  Identification of M. tuberculosis thioredoxin reductase inhibitors based on high-throughput docking using constraints.,  56  (12): [PMID:23676086] [10.1021/jm3015734]

Source

Source(1):

• Scientific Literature