ID: ALA2393580

Max Phase: Preclinical

Molecular Formula: C25H35N3OS

Molecular Weight: 425.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCCNC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C25H35N3OS/c1-30-20-17-26-22-15-18-28(19-16-22)24-13-11-23(12-14-24)27-25(29)10-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,11-14,22,26H,5-6,9-10,15-20H2,1H3,(H,27,29)

Standard InChI Key:  KGHGIUQUZJQJNM-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: 425.64

Molecular Weight (Monoisotopic): 425.2501

AlogP: 4.96

#Rotatable Bonds: 11

Polar Surface Area: 44.37

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.00

CX LogP: 4.92

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.18

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