ID: ALA2392134

Max Phase: Preclinical

Molecular Formula: C20H28N2O6

Molecular Weight: 392.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(CC)C(=O)N[C@@H](CCCNC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O

Standard InChI:  InChI=1S/C20H28N2O6/c1-3-14(4-2)19(26)22-15(20(27)28)6-5-11-21-18(25)10-8-13-7-9-16(23)17(24)12-13/h7-10,12,14-15,23-24H,3-6,11H2,1-2H3,(H,21,25)(H,22,26)(H,27,28)/b10-8+/t15-/m0/s1

Standard InChI Key:  TUVGIODJHKYPCB-HQPKTYMTSA-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: 392.45

Molecular Weight (Monoisotopic): 392.1947

AlogP: 2.01

#Rotatable Bonds: 11

Polar Surface Area: 135.96

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.09

CX Basic pKa:

CX LogP: 2.37

CX LogD: -0.74

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.22

Np Likeness Score: 0.36

References

1. Xie Y, Huang B, Yu K, Shi F, Liu T, Xu W..  (2013)  Caffeic acid derivatives: a new type of influenza neuraminidase inhibitors.,  23  (12): [PMID:23664211] [10.1016/j.bmcl.2013.04.033]

Source

Source(1):

• Scientific Literature