ID: ALA2377168

Max Phase: Preclinical

Molecular Formula: C34H26N4O2S2

Molecular Weight: 586.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c(SSc2c(C(=O)c3ccccc3)c(C)nn2-c2ccccc2)c1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C34H26N4O2S2/c1-23-29(31(39)25-15-7-3-8-16-25)33(37(35-23)27-19-11-5-12-20-27)41-42-34-30(32(40)26-17-9-4-10-18-26)24(2)36-38(34)28-21-13-6-14-22-28/h3-22H,1-2H3

Standard InChI Key:  GLIDDQUAIDVEMF-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: 586.74

Molecular Weight (Monoisotopic): 586.1497

AlogP: 7.94

#Rotatable Bonds: 9

Polar Surface Area: 69.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.52

CX LogP: 8.11

CX LogD: 8.11

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: -0.52

References

1. Purohit MK, Scovell I, Neschadim A, Katsman Y, Branch DR, Kotra LP..  (2013)  Disulfide linked pyrazole derivatives inhibit phagocytosis of opsonized blood cells.,  23  (8): [PMID:23489619] [10.1016/j.bmcl.2013.02.064]

2. Purohit MK, Chakka SK, Scovell I, Neschadim A, Bello AM, Salum N, Katsman Y, Bareau MC, Branch DR, Kotra LP..  (2014)  Structure-activity relationships of pyrazole derivatives as potential therapeutics for immune thrombocytopenias.,  22  (9): [PMID:24685704] [10.1016/j.bmc.2014.03.016]

Source

Source(1):

• Scientific Literature