ID: ALA4076120

Max Phase: Preclinical

Molecular Formula: C29H32FNO5

Molecular Weight: 493.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)CNCCc1ccc(F)cc1)C3

Standard InChI:  InChI=1S/C29H32FNO5/c1-6-28(2,3)22-14-19-13-20-15-25(34-23(20)16-24(19)35-27(22)33)29(4,5)36-26(32)17-31-12-11-18-7-9-21(30)10-8-18/h6-10,13-14,16,25,31H,1,11-12,15,17H2,2-5H3/t25-/m1/s1

Standard InChI Key:  SHJDRPHGNZCWPX-RUZDIDTESA-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: 493.58

Molecular Weight (Monoisotopic): 493.2265

AlogP: 4.85

#Rotatable Bonds: 9

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: 6.27

CX LogP: 5.41

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: 0.97

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