ID: ALA490987

Max Phase: Preclinical

Molecular Formula: C18H18N2O6S

Molecular Weight: 390.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C18H18N2O6S/c1-13(2)19-18(21)15-5-9-17(10-6-15)27(24,25)26-16-7-3-14(4-8-16)11-12-20(22)23/h3-13H,1-2H3,(H,19,21)/b12-11+

Standard InChI Key:  RYMKTVKTAIKRTD-VAWYXSNFSA-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: 390.42

Molecular Weight (Monoisotopic): 390.0886

AlogP: 2.84

#Rotatable Bonds: 7

Polar Surface Area: 115.61

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.88

CX Basic pKa:

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -0.74

References

1. Chang CJ, Geahlen RL..  (1992)  Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents.,  55  (11): [PMID:1479375] [10.1021/np50089a001]

Source

Source(1):

• Scientific Literature