ID: ALA4076890

Max Phase: Preclinical

Molecular Formula: C30H29NO8

Molecular Weight: 531.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)OCCN1C(=O)c2ccccc2C1=O)C3

Standard InChI:  InChI=1S/C30H29NO8/c1-6-29(2,3)21-14-17-13-18-15-24(37-22(18)16-23(17)38-27(21)34)30(4,5)39-28(35)36-12-11-31-25(32)19-9-7-8-10-20(19)26(31)33/h6-10,13-14,16,24H,1,11-12,15H2,2-5H3/t24-/m1/s1

Standard InChI Key:  WJLKKNANEAILGL-XMMPIXPASA-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: 531.56

Molecular Weight (Monoisotopic): 531.1893

AlogP: 4.79

#Rotatable Bonds: 7

Polar Surface Area: 112.35

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: 0.83

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