ID: ALA1550584

Max Phase: Preclinical

Molecular Formula: C23H20N6O4S

Molecular Weight: 476.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc(C(=O)NNC(=S)NC(=O)c3c(-c4ccccc4)noc3C)[nH]n2)cc1

Standard InChI:  InChI=1S/C23H20N6O4S/c1-13-19(20(29-33-13)15-6-4-3-5-7-15)22(31)24-23(34)28-27-21(30)18-12-17(25-26-18)14-8-10-16(32-2)11-9-14/h3-12H,1-2H3,(H,25,26)(H,27,30)(H2,24,28,31,34)

Standard InChI Key:  ITHPJRLXRMOBAQ-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: 476.52

Molecular Weight (Monoisotopic): 476.1267

AlogP: 3.00

#Rotatable Bonds: 5

Polar Surface Area: 134.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.64

CX Basic pKa: 1.64

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays