ID: ALA79466

Max Phase: Preclinical

Molecular Formula: C10H8N2O3

Molecular Weight: 204.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)CN1C(=O)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C10H8N2O3/c11-8(13)5-12-7-4-2-1-3-6(7)9(14)10(12)15/h1-4H,5H2,(H2,11,13)

Standard InChI Key:  PFDMWGKCXRICRV-UHFFFAOYSA-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: 204.19

Molecular Weight (Monoisotopic): 204.0535

AlogP: -0.30

#Rotatable Bonds: 2

Polar Surface Area: 80.47

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.51

CX LogD: -0.51

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.67

Np Likeness Score: -1.01

References

1. Shuttleworth SJ, Nasturica D, Gervais C, Siddiqui MA, Rando RF, Lee N..  (2000)  Parallel synthesis of isatin-based serine protease inhibitors.,  10  (22): [PMID:11086715] [10.1016/s0960-894x(00)00523-0]

2. Hyatt JL, Moak T, Hatfield MJ, Tsurkan L, Edwards CC, Wierdl M, Danks MK, Wadkins RM, Potter PM..  (2007)  Selective inhibition of carboxylesterases by isatins, indole-2,3-diones.,  50  (8): [PMID:17378546] [10.1021/jm061471k]

Source

Source(1):

• Scientific Literature