ID: ALA2419957

Max Phase: Preclinical

Molecular Formula: C25H24ClN5O2S2

Molecular Weight: 526.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c2c(=O)n(CN(Cc3ccccc3Cl)Cn3sc4nc(C)cc(C)c4c3=O)sc2n1

Standard InChI:  InChI=1S/C25H24ClN5O2S2/c1-14-9-16(3)27-22-20(14)24(32)30(34-22)12-29(11-18-7-5-6-8-19(18)26)13-31-25(33)21-15(2)10-17(4)28-23(21)35-31/h5-10H,11-13H2,1-4H3

Standard InChI Key:  IURTWBZCNWFJDW-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: 526.09

Molecular Weight (Monoisotopic): 525.1060

AlogP: 5.23

#Rotatable Bonds: 6

Polar Surface Area: 73.02

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.89

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.00

References

1. Malinka W, Swiątek P, Sliwińska M, Szponar B, Gamian A, Karczmarzyk Z, Fruziński A..  (2013)  Synthesis of novel isothiazolopyridines and their in vitro evaluation against Mycobacterium and Propionibacterium acnes.,  21  (17): [PMID:23850103] [10.1016/j.bmc.2013.06.027]

Source

Source(1):

• Scientific Literature