ID: ALA1343544

Max Phase: Preclinical

Molecular Formula: C22H19N4NaO8S2

Molecular Weight: 532.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1.[Na+]

Standard InChI:  InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-1/t15-,17?,21-;/m1./s1

Standard InChI Key:  REACMANCWHKJSM-WXNNVNCASA-M

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: 532.56

Molecular Weight (Monoisotopic): 532.0723

AlogP: -0.90

#Rotatable Bonds: 8

Polar Surface Area: 190.88

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.37

CX Basic pKa:

CX LogP: -5.83

CX LogD: -7.46

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.15

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays