ID: ALA2437312

Max Phase: Preclinical

Molecular Formula: C19H32N2O5

Molecular Weight: 368.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCN(CCOC)C(=O)ONC(=O)CC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C19H32N2O5/c1-24-5-3-21(4-6-25-2)18(23)26-20-17(22)13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-16H,3-13H2,1-2H3,(H,20,22)

Standard InChI Key:  GXIYXZOVTHXDIZ-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: 368.47

Molecular Weight (Monoisotopic): 368.2311

AlogP: 2.36

#Rotatable Bonds: 8

Polar Surface Area: 77.10

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.86

CX Basic pKa:

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.63

References

1. Silhár P, Eubanks LM, Seki H, Pellett S, Javor S, Tepp WH, Johnson EA, Janda KD..  (2013)  Targeting botulinum A cellular toxicity: a prodrug approach.,  56  (20): [PMID:24127873] [10.1021/jm400873n]

Source

Source(1):

• Scientific Literature