ID: ALA481759

Max Phase: Preclinical

Molecular Formula: C20H29N5O2S

Molecular Weight: 403.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCn1c2c(c(=O)n(CCCN(C)C)c1=O)Nc1ccccc1S2

Standard InChI:  InChI=1S/C20H29N5O2S/c1-22(2)11-7-13-24-18(26)17-19(25(20(24)27)14-8-12-23(3)4)28-16-10-6-5-9-15(16)21-17/h5-6,9-10,21H,7-8,11-14H2,1-4H3

Standard InChI Key:  AKSGUTSIXCYUNE-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: 403.55

Molecular Weight (Monoisotopic): 403.2042

AlogP: 2.12

#Rotatable Bonds: 8

Polar Surface Area: 62.51

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.42

CX Basic pKa: 9.60

CX LogP: 1.38

CX LogD: -2.41

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.91

References

1. Galarreta BC, Sifuentes R, Carrillo AK, Sanchez L, Amado Mdel R, Maruenda H..  (2008)  The use of natural product scaffolds as leads in the search for trypanothione reductase inhibitors.,  16  (14): [PMID:18558492] [10.1016/j.bmc.2008.05.074]

Source

Source(1):

• Scientific Literature