ID: ALA483234

Max Phase: Preclinical

Molecular Formula: C25H29N3O9S

Molecular Weight: 547.59

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H29N3O9S/c1-16(22(29)27-17(2)24(31)36-25(3,4)5)26-23(30)19-8-12-21(13-9-19)38(34,35)37-20-10-6-18(7-11-20)14-15-28(32)33/h6-17H,1-5H3,(H,26,30)(H,27,29)/b15-14+/t16-,17-/m0/s1

Standard InChI Key:  KNWYXKACVOBABE-WLFRDLTRSA-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: 547.59

Molecular Weight (Monoisotopic): 547.1625

AlogP: 2.67

#Rotatable Bonds: 10

Polar Surface Area: 171.01

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.48

CX Basic pKa:

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.50

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