ID: ALA2377172

Max Phase: Preclinical

Molecular Formula: C20H18N4S2

Molecular Weight: 378.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(SSc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1

Standard InChI:  InChI=1S/C20H18N4S2/c1-15-13-19(23(21-15)17-9-5-3-6-10-17)25-26-20-14-16(2)22-24(20)18-11-7-4-8-12-18/h3-14H,1-2H3

Standard InChI Key:  NIJWTRSAOSNCDN-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: 378.53

Molecular Weight (Monoisotopic): 378.0973

AlogP: 5.47

#Rotatable Bonds: 5

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.20

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.90

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