ID: ALA4070996

Max Phase: Preclinical

Molecular Formula: C27H29NO6

Molecular Weight: 463.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)OCCc1ccncc1)C3

Standard InChI:  InChI=1S/C27H29NO6/c1-6-26(2,3)20-14-18-13-19-15-23(32-21(19)16-22(18)33-24(20)29)27(4,5)34-25(30)31-12-9-17-7-10-28-11-8-17/h6-8,10-11,13-14,16,23H,1,9,12,15H2,2-5H3/t23-/m1/s1

Standard InChI Key:  JGPWWUBENIWVBZ-HSZRJFAPSA-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: 463.53

Molecular Weight (Monoisotopic): 463.1995

AlogP: 5.13

#Rotatable Bonds: 7

Polar Surface Area: 87.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.05

CX LogP: 5.16

CX LogD: 5.15

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: 1.26

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