ID: ALA3814307

Max Phase: Preclinical

Molecular Formula: C15H21NO4

Molecular Weight: 279.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCNC(=O)/C=C/c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C15H21NO4/c1-2-3-4-5-8-16-14(19)7-6-11-9-12(17)15(20)13(18)10-11/h6-7,9-10,17-18,20H,2-5,8H2,1H3,(H,16,19)/b7-6+

Standard InChI Key:  AQJFUQFYAOOZNB-VOTSOKGWSA-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: 279.34

Molecular Weight (Monoisotopic): 279.1471

AlogP: 2.51

#Rotatable Bonds: 7

Polar Surface Area: 89.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.85

CX Basic pKa:

CX LogP: 2.86

CX LogD: 2.84

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.35

Np Likeness Score: 0.52

References

1. Tavares-da-Silva EJ, Varela CL, Pires AS, Encarnação JC, Abrantes AM, Botelho MF, Carvalho RA, Proença C, Freitas M, Fernandes E, Roleira FM..  (2016)  Combined dual effect of modulation of human neutrophils' oxidative burst and inhibition of colon cancer cells proliferation by hydroxycinnamic acid derivatives.,  24  (16): [PMID:27290693] [10.1016/j.bmc.2016.05.065]

Source

Source(1):

• Scientific Literature