ID: ALA5272176

Max Phase: Preclinical

Molecular Formula: C27H24N6OS

Molecular Weight: 480.60

Representations

Canonical SMILES:  Cc1c(/N=C/c2ccc(O)cc2)/c(=N\Nc2nc(-c3ccccc3)cs2)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C27H24N6OS/c1-19-25(28-17-20-13-15-23(34)16-14-20)26(33(32(19)2)22-11-7-4-8-12-22)30-31-27-29-24(18-35-27)21-9-5-3-6-10-21/h3-18,34H,1-2H3,(H,29,31)/b28-17+,30-26+

Standard InChI Key:  SCSDJFJISBDGCW-KZQWCTIZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 480.60

Molecular Weight (Monoisotopic): 480.1732

AlogP: 5.63

#Rotatable Bonds: 6

Polar Surface Area: 79.73

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.09

CX Basic pKa: 4.43

CX LogP: 6.23

CX LogD: 6.22

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -1.36

References

1. Sahoo J, Sahoo CR, Nandini Sarangi PK, Prusty SK, Padhy RN, Paidesetty SK..  (2020)  Molecules with versatile biological activities bearing antipyrinyl nucleus as pharmacophore.,  186  [PMID:31791644] [10.1016/j.ejmech.2019.111911]

Source

Source(1):

• Scientific Literature