ID: ALA2228442

Max Phase: Preclinical

Molecular Formula: C18H34N2O2

Molecular Weight: 310.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCO/N=C1\CCCCCCCCCCC(=O)NCCC1

Standard InChI:  InChI=1S/C18H34N2O2/c1-2-16-22-20-17-12-9-7-5-3-4-6-8-10-14-18(21)19-15-11-13-17/h2-16H2,1H3,(H,19,21)/b20-17+

Standard InChI Key:  RIDILXJDPSBBQW-LVZFUZTISA-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: 310.48

Molecular Weight (Monoisotopic): 310.2620

AlogP: 4.58

#Rotatable Bonds: 3

Polar Surface Area: 50.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.74

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -0.31

References

1. Yan X, Liang X, Jin S, Lv J, Yu C, Qi W, Li B, Yuan H, Qi S, Shi Y, Wu J, Chen F, Wang D..  (2010)  Primary study on mode of action for macrocyclic fungicide candidates (7B3, D1) against Rhizoctonia solani Kuhn.,  58  (5): [PMID:20050666] [10.1021/jf9037369]

2. Huang JX, Jia YM, Liang XM, Zhu WJ, Zhang JJ, Dong YH, Yuan HZ, Qi SH, Wu JP, Chen FH, Wang DQ..  (2007)  Synthesis and fungicidal activity of macrolactams and macrolactones with an oxime ether side chain.,  55  (26): [PMID:18052123] [10.1021/jf072733+]

Source

Source(1):

• Scientific Literature