ID: ALA3199859

Max Phase: Preclinical

Molecular Formula: C24H21N5O6

Molecular Weight: 475.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]c(C(=O)N/N=C/c2ccc(C(=O)O)cc2)c(C)c1C(=O)N/N=C/c1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C24H21N5O6/c1-13-19(21(30)28-25-11-15-3-7-17(8-4-15)23(32)33)14(2)27-20(13)22(31)29-26-12-16-5-9-18(10-6-16)24(34)35/h3-12,27H,1-2H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/b25-11+,26-12+

Standard InChI Key:  CZZOVTKKHKQHJV-KOZSXFMUSA-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: 475.46

Molecular Weight (Monoisotopic): 475.1492

AlogP: 2.56

#Rotatable Bonds: 8

Polar Surface Area: 173.31

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.66

CX Basic pKa: 1.45

CX LogP: 2.98

CX LogD: -3.39

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.96

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays