ID: ALA2287889

Max Phase: Preclinical

Molecular Formula: C20H35NO3

Molecular Weight: 337.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC1OC(OC(C)C)C=C(CN2CCCCC2)C1=O

Standard InChI:  InChI=1S/C20H35NO3/c1-4-5-6-8-11-18-20(22)17(14-19(24-18)23-16(2)3)15-21-12-9-7-10-13-21/h14,16,18-19H,4-13,15H2,1-3H3

Standard InChI Key:  SCTBIZKTZPIOJE-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: 337.50

Molecular Weight (Monoisotopic): 337.2617

AlogP: 4.09

#Rotatable Bonds: 9

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.94

CX LogP: 4.91

CX LogD: 4.26

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: 0.55

References

1. TAKAO H, MURAI K, YASUDOMI N, GOTO T, UMETSU N, HORIE T.  (1994)  Synthesis of Mannich Bases of 2, 6-Disubstituted 2H-pyran-3(6H)-ones and their Miticidal Activity,  19  (3): [10.1584/jpestics.19.3_151]

Source

Source(1):

• Scientific Literature