ID: ALA2377171

Max Phase: Preclinical

Molecular Formula: C32H36N6O2S2

Molecular Weight: 600.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c(SSc2c(C(=O)N3CCCCC3)c(C)nn2-c2ccccc2)c1C(=O)N1CCCCC1

Standard InChI:  InChI=1S/C32H36N6O2S2/c1-23-27(29(39)35-19-11-5-12-20-35)31(37(33-23)25-15-7-3-8-16-25)41-42-32-28(30(40)36-21-13-6-14-22-36)24(2)34-38(32)26-17-9-4-10-18-26/h3-4,7-10,15-18H,5-6,11-14,19-22H2,1-2H3

Standard InChI Key:  YIDZQSUKWBZBQG-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: 600.81

Molecular Weight (Monoisotopic): 600.2341

AlogP: 6.73

#Rotatable Bonds: 7

Polar Surface Area: 76.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.43

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -0.79

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]

Source

Source(1):

• Scientific Literature