ID: ALA4073162

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)OCCc1ccccn1)C3

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

Standard InChI Key:  NTAHQZLXUSYBSC-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: 4.52

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: 0.95

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