ID: ALA2376959

Max Phase: Preclinical

Molecular Formula: C31H32N8O6S

Molecular Weight: 644.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-n2cc(CN(Cc3cn(-c4cc(OC)c(OC)c(OC)c4)nn3)c3nc4ccccc4s3)nn2)cc(OC)c1OC

Standard InChI:  InChI=1S/C31H32N8O6S/c1-40-24-11-21(12-25(41-2)29(24)44-5)38-17-19(33-35-38)15-37(31-32-23-9-7-8-10-28(23)46-31)16-20-18-39(36-34-20)22-13-26(42-3)30(45-6)27(14-22)43-4/h7-14,17-18H,15-16H2,1-6H3

Standard InChI Key:  KYHSKWHTZVKMJI-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: 644.71

Molecular Weight (Monoisotopic): 644.2166

AlogP: 4.72

#Rotatable Bonds: 13

Polar Surface Area: 132.93

Molecular Species: NEUTRAL

HBA: 15

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.48

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -1.11

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