ID: ALA2392132

Max Phase: Preclinical

Molecular Formula: C19H26N2O7

Molecular Weight: 394.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H26N2O7/c1-19(2,3)28-18(27)21-13(17(25)26)5-4-10-20-16(24)9-7-12-6-8-14(22)15(23)11-12/h6-9,11,13,22-23H,4-5,10H2,1-3H3,(H,20,24)(H,21,27)(H,25,26)/b9-7+/t13-/m0/s1

Standard InChI Key:  XCPHDYIAWKXLIH-XOVSCCBYSA-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: 394.42

Molecular Weight (Monoisotopic): 394.1740

AlogP: 1.99

#Rotatable Bonds: 8

Polar Surface Area: 145.19

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 1.91

CX LogD: -1.30

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.26

Np Likeness Score: 0.17

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