ID: ALA3103610

Max Phase: Preclinical

Molecular Formula: C15H22N2O3

Molecular Weight: 278.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)N(C)CC(O)N1C(=O)/C=C/C=C\CC(C)C

Standard InChI:  InChI=1S/C15H22N2O3/c1-11(2)8-6-5-7-9-13(18)17-12(3)15(20)16(4)10-14(17)19/h5-7,9,11,14,19H,3,8,10H2,1-2,4H3/b6-5-,9-7+

Standard InChI Key:  CRDXJANTTRAPQL-BZWSEGBZSA-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: 278.35

Molecular Weight (Monoisotopic): 278.1630

AlogP: 1.28

#Rotatable Bonds: 4

Polar Surface Area: 60.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.05

CX Basic pKa:

CX LogP: 1.37

CX LogD: 1.37

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: 1.73

References

1. Schmitz A, Kehraus S, Schäberle TF, Neu E, Almeida C, Roth M, König GM..  (2014)  Corallorazines from the myxobacterium Corallococcus coralloides.,  77  (1): [PMID:24422674] [10.1021/np400740u]

Source

Source(1):

• Scientific Literature