ID: ALA4077523

Max Phase: Preclinical

Molecular Formula: C29H33NO6

Molecular Weight: 491.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)OCCc1ccc(CC)cn1)C3

Standard InChI:  InChI=1S/C29H33NO6/c1-7-18-9-10-21(30-17-18)11-12-33-27(32)36-29(5,6)25-15-20-13-19-14-22(28(3,4)8-2)26(31)35-24(19)16-23(20)34-25/h8-10,13-14,16-17,25H,2,7,11-12,15H2,1,3-6H3/t25-/m1/s1

Standard InChI Key:  LKICECZGKYLSTK-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: 491.58

Molecular Weight (Monoisotopic): 491.2308

AlogP: 5.69

#Rotatable Bonds: 8

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: 4.97

CX LogP: 6.14

CX LogD: 6.14

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: 1.07

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