ID: ALA1092720

Max Phase: Preclinical

Molecular Formula: C10H10N2O2S

Molecular Weight: 222.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCCC(=O)O/N=C(\C)c1nccs1

Standard InChI:  InChI=1S/C10H10N2O2S/c1-3-4-5-9(13)14-12-8(2)10-11-6-7-15-10/h1,6-7H,4-5H2,2H3/b12-8+

Standard InChI Key:  KVAHEXIHNVKUMO-XYOKQWHBSA-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: 222.27

Molecular Weight (Monoisotopic): 222.0463

AlogP: 1.82

#Rotatable Bonds: 4

Polar Surface Area: 51.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.48

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.34

Np Likeness Score: -0.96

References

1. Bachovchin DA, Wolfe MR, Masuda K, Brown SJ, Spicer TP, Fernandez-Vega V, Chase P, Hodder PS, Rosen H, Cravatt BF..  (2010)  Oxime esters as selective, covalent inhibitors of the serine hydrolase retinoblastoma-binding protein 9 (RBBP9).,  20  (7): [PMID:20207142] [10.1016/j.bmcl.2010.02.011]

Source

Source(1):

• Scientific Literature