ID: ALA2376957

Max Phase: Preclinical

Molecular Formula: C29H28N8S

Molecular Weight: 520.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(-n2cc(CN(Cc3cn(-c4ccc(CC)cc4)nn3)c3nc4ccccc4s3)nn2)cc1

Standard InChI:  InChI=1S/C29H28N8S/c1-3-21-9-13-25(14-10-21)36-19-23(31-33-36)17-35(29-30-27-7-5-6-8-28(27)38-29)18-24-20-37(34-32-24)26-15-11-22(4-2)12-16-26/h5-16,19-20H,3-4,17-18H2,1-2H3

Standard InChI Key:  GKLGGDQMNMSPFT-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: 520.67

Molecular Weight (Monoisotopic): 520.2158

AlogP: 5.79

#Rotatable Bonds: 9

Polar Surface Area: 77.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.48

CX LogP: 7.84

CX LogD: 7.84

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -1.58

References

1. Singh MK, Tilak R, Nath G, Awasthi SK, Agarwal A..  (2013)  Design, synthesis and antimicrobial activity of novel benzothiazole analogs.,  63  [PMID:23567952] [10.1016/j.ejmech.2013.02.027]

Source

Source(1):

• Scientific Literature