ID: ALA4094624

Max Phase: Preclinical

Molecular Formula: C26H33NO5

Molecular Weight: 439.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)CNC1CCCC1)C3

Standard InChI:  InChI=1S/C26H33NO5/c1-6-25(2,3)19-12-16-11-17-13-22(30-20(17)14-21(16)31-24(19)29)26(4,5)32-23(28)15-27-18-9-7-8-10-18/h6,11-12,14,18,22,27H,1,7-10,13,15H2,2-5H3/t22-/m1/s1

Standard InChI Key:  RNQYDXNNQJXUGE-JOCHJYFZSA-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: 439.55

Molecular Weight (Monoisotopic): 439.2359

AlogP: 4.41

#Rotatable Bonds: 7

Polar Surface Area: 77.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.81

CX LogP: 4.60

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: 1.42

References

1. Lin Y, Wang Q, Gu Q, Zhang H, Jiang C, Hu J, Wang Y, Yan Y, Xu J..  (2017)  Semisynthesis of (-)-Rutamarin Derivatives and Their Inhibitory Activity on Epstein-Barr Virus Lytic Replication.,  80  (1): [PMID:28093914] [10.1021/acs.jnatprod.6b00415]

Source

Source(1):

• Scientific Literature